# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mr149-1
_database_code_depnum_ccdc_archive 'CCDC 2164284'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C159.5 H162 B2 Cu2 N4 O P4'
_chemical_formula_weight         2423.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.3234(2)
_cell_length_b                   15.9847(3)
_cell_length_c                   47.2050(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.8679(12)
_cell_angle_gamma                90
_cell_volume                     13794.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    21846
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.22

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             5132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.408
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            62267
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.818
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             26153
_reflns_number_gt                20968
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0815P)²+3.5300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26153
_refine_ls_number_parameters     1701
_refine_ls_number_restraints     296
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1381
_refine_ls_wR_factor_gt          0.1302
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.21333(2) 0.69732(2) 0.27829(2) 0.02150(8) Uani 1 1 d . . . . .
Cu2 Cu 0.26620(2) 0.71583(2) 0.46025(2) 0.02525(8) Uani 1 1 d . . . . .
P1 P 0.18513(3) 0.79188(3) 0.31341(2) 0.02120(12) Uani 1 1 d . . . . .
P2 P 0.23050(3) 0.60052(3) 0.31446(2) 0.01995(12) Uani 1 1 d . . . . .
P3 P 0.32717(3) 0.63222(4) 0.42996(2) 0.02178(13) Uani 1 1 d . . . . .
P4 P 0.28503(3) 0.82248(4) 0.42805(2) 0.02401(13) Uani 1 1 d . . . . .
N11 N 0.25152(9) 0.74727(12) 0.21950(4) 0.0230(4) Uani 1 1 d . . . . .
N12 N 0.18491(9) 0.63782(11) 0.21860(4) 0.0222(4) Uani 1 1 d . . . . .
N21 N 0.14748(10) 0.71584(12) 0.50027(4) 0.0275(4) Uani 1 1 d . . . . .
N22 N 0.24490(10) 0.66277(13) 0.52010(4) 0.0282(4) Uani 1 1 d . . . . .
C101 C 0.21892(11) 0.69366(13) 0.23700(5) 0.0214(4) Uani 1 1 d . . . . .
C102 C 0.23693(12) 0.72629(15) 0.19108(5) 0.0284(5) Uani 1 1 d . . . . .
H102 H 0.253444 0.755185 0.175127 0.034 Uiso 1 1 calc R U . . .
C103 C 0.19513(12) 0.65755(15) 0.19053(5) 0.0277(5) Uani 1 1 d . . . . .
H103 H 0.176211 0.628117 0.174158 0.033 Uiso 1 1 calc R U . . .
C104 C 0.29627(11) 0.81774(14) 0.22889(5) 0.0230(5) Uani 1 1 d . . . . .
C105 C 0.36989(12) 0.80328(15) 0.23789(5) 0.0282(5) Uani 1 1 d . . . . .
C106 C 0.41138(13) 0.87267(16) 0.24660(5) 0.0341(6) Uani 1 1 d . . . . .
H106 H 0.460970 0.865289 0.253379 0.041 Uiso 1 1 calc R U . . .
C107 C 0.38146(13) 0.95270(16) 0.24556(6) 0.0356(6) Uani 1 1 d . . . . .
H107 H 0.410850 0.999327 0.251437 0.043 Uiso 1 1 calc R U . . .
C108 C 0.30922(13) 0.96481(15) 0.23602(5) 0.0313(5) Uani 1 1 d . . . . .
H108 H 0.289521 1.019799 0.235305 0.038 Uiso 1 1 calc R U . . .
C109 C 0.26489(12) 0.89714(14) 0.22742(5) 0.0258(5) Uani 1 1 d . . . . .
C110 C 0.15311(12) 0.56111(13) 0.22824(5) 0.0232(5) Uani 1 1 d . . . . .
C111 C 0.20005(13) 0.49266(15) 0.23384(5) 0.0290(5) Uani 1 1 d . . . . .
C112 C 0.17028(14) 0.42172(15) 0.24548(5) 0.0329(6) Uani 1 1 d . . . . .
H112 H 0.200668 0.374806 0.250032 0.039 Uiso 1 1 calc R U . . .
C113 C 0.09682(14) 0.41858(15) 0.25055(5) 0.0332(6) Uani 1 1 d . . . . .
H113 H 0.077623 0.370565 0.259286 0.040 Uiso 1 1 calc R U . . .
C114 C 0.05128(13) 0.48485(15) 0.24297(5) 0.0311(5) Uani 1 1 d . . . . .
H114 H 0.000542 0.480464 0.245722 0.037 Uiso 1 1 calc R U . . .
C115 C 0.07801(12) 0.55813(14) 0.23137(5) 0.0244(5) Uani 1 1 d . . . . .
C116 C 0.41487(16) 0.6830(2) 0.26812(7) 0.0500(8) Uani 1 1 d . . . . .
H11A H 0.436022 0.626697 0.267697 0.075 Uiso 1 1 calc R U . . .
H11B H 0.367665 0.680531 0.276686 0.075 Uiso 1 1 calc R U . . .
H11C H 0.448096 0.720007 0.279376 0.075 Uiso 1 1 calc R U . . .
C117 C 0.40372(13) 0.71650(16) 0.23802(6) 0.0338(6) Uani 1 1 d . . . . .
H117 H 0.368643 0.678467 0.227180 0.041 Uiso 1 1 calc R U . . .
C118 C 0.47599(16) 0.7155(2) 0.22325(7) 0.0550(8) Uani 1 1 d . . . . .
H11D H 0.492543 0.657556 0.221341 0.082 Uiso 1 1 calc R U . . .
H11E H 0.513105 0.747310 0.234615 0.082 Uiso 1 1 calc R U . . .
H11F H 0.468374 0.740836 0.204385 0.082 Uiso 1 1 calc R U . . .
C119 C 0.14324(16) 0.9627(2) 0.23657(7) 0.0563(8) Uani 1 1 d . . . . .
H11G H 0.092987 0.970545 0.228527 0.084 Uiso 1 1 calc R U . . .
H11H H 0.166674 1.017371 0.239595 0.084 Uiso 1 1 calc R U . . .
H11I H 0.142543 0.933162 0.254740 0.084 Uiso 1 1 calc R U . . .
C120 C 0.18625(12) 0.91111(16) 0.21599(6) 0.0318(5) Uani 1 1 d . . . . .
H120 H 0.162086 0.855244 0.213523 0.038 Uiso 1 1 calc R U . . .
C121 C 0.18374(14) 0.9540(2) 0.18716(6) 0.0461(7) Uani 1 1 d . . . . .
H12A H 0.133071 0.956012 0.179086 0.069 Uiso 1 1 calc R U . . .
H12B H 0.213673 0.922485 0.174414 0.069 Uiso 1 1 calc R U . . .
H12C H 0.202857 1.011015 0.189398 0.069 Uiso 1 1 calc R U . . .
C122 C 0.33252(15) 0.4444(2) 0.24267(7) 0.0502(8) Uani 1 1 d . . . . .
H12D H 0.381090 0.450228 0.235382 0.075 Uiso 1 1 calc R U . . .
H12E H 0.319013 0.385053 0.242936 0.075 Uiso 1 1 calc R U . . .
H12F H 0.333373 0.466989 0.261983 0.075 Uiso 1 1 calc R U . . .
C123 C 0.27715(13) 0.49184(17) 0.22371(6) 0.0392(6) Uani 1 1 d . . . . .
H123 H 0.294181 0.551093 0.222517 0.047 Uiso 1 1 calc R U . . .
C124 C 0.27317(17) 0.4545(2) 0.19349(7) 0.0578(9) Uani 1 1 d . . . . .
H12G H 0.321529 0.457510 0.185861 0.087 Uiso 1 1 calc R U . . .
H12H H 0.237945 0.486368 0.181228 0.087 Uiso 1 1 calc R U . . .
H12I H 0.257497 0.395980 0.194197 0.087 Uiso 1 1 calc R U . . .
C125 C 0.01274(18) 0.68840(19) 0.24625(6) 0.0513(8) Uani 1 1 d . . . . .
H12J H -0.017705 0.735135 0.239010 0.077 Uiso 1 1 calc R U . . .
H12K H 0.059300 0.709985 0.254716 0.077 Uiso 1 1 calc R U . . .
H12L H -0.012733 0.658039 0.260683 0.077 Uiso 1 1 calc R U . . .
C126 C 0.02734(12) 0.62926(14) 0.22186(5) 0.0270(5) Uani 1 1 d . . . . .
H126 H 0.052543 0.662427 0.207440 0.032 Uiso 1 1 calc R U . . .
C127 C -0.04435(14) 0.59653(19) 0.20732(7) 0.0467(7) Uani 1 1 d . . . . .
H12M H -0.071732 0.643170 0.198288 0.070 Uiso 1 1 calc R U . . .
H12N H -0.073705 0.570363 0.221494 0.070 Uiso 1 1 calc R U . . .
H12O H -0.033466 0.555135 0.192885 0.070 Uiso 1 1 calc R U . . .
C201 C 0.21845(12) 0.69865(14) 0.49525(5) 0.0256(5) Uani 1 1 d . . . . .
C202 C 0.13052(14) 0.69070(16) 0.52723(5) 0.0337(6) Uani 1 1 d . . . . .
H202 H 0.084547 0.695800 0.535250 0.040 Uiso 1 1 calc R U . . .
C203 C 0.19212(13) 0.65772(16) 0.53974(5) 0.0336(6) Uani 1 1 d . . . . .
H203 H 0.198245 0.635342 0.558395 0.040 Uiso 1 1 calc R U . . .
C204 C 0.09605(12) 0.76032(16) 0.48112(5) 0.0299(5) Uani 1 1 d . . . . .
C205 C 0.09137(13) 0.84759(17) 0.48436(5) 0.0345(6) Uani 1 1 d . . . . .
C206 C 0.03920(14) 0.88854(18) 0.46665(6) 0.0413(7) Uani 1 1 d . . . . .
H206 H 0.035042 0.947655 0.467823 0.050 Uiso 1 1 calc R U . . .
C207 C -0.00671(14) 0.8454(2) 0.44739(6) 0.0445(7) Uani 1 1 d . . . . .
H207 H -0.042389 0.874830 0.435755 0.053 Uiso 1 1 calc R U . . .
C208 C -0.00098(14) 0.7596(2) 0.44499(6) 0.0431(7) Uani 1 1 d . . . . .
H208 H -0.032929 0.730686 0.431670 0.052 Uiso 1 1 calc R U . . .
C209 C 0.05113(13) 0.71449(17) 0.46185(6) 0.0358(6) Uani 1 1 d . . . . .
C210 C 0.31955(13) 0.63487(16) 0.52617(5) 0.0307(5) Uani 1 1 d . . . . .
C211 C 0.37233(14) 0.69450(17) 0.53503(5) 0.0379(6) Uani 1 1 d . . . . .
C212 C 0.44283(15) 0.6653(2) 0.54184(6) 0.0448(7) Uani 1 1 d . . . . .
H212 H 0.479977 0.703582 0.548276 0.054 Uiso 1 1 calc R U . . .
C213 C 0.45979(15) 0.5812(2) 0.53940(6) 0.0487(8) Uani 1 1 d . . . . .
H213 H 0.508517 0.562706 0.543794 0.058 Uiso 1 1 calc R U . . .
C214 C 0.40709(14) 0.52479(19) 0.53075(6) 0.0451(7) Uani 1 1 d . . . . .
H214 H 0.419649 0.467335 0.529399 0.054 Uiso 1 1 calc R U . . .
C215 C 0.33481(13) 0.54978(17) 0.52381(5) 0.0352(6) Uani 1 1 d . . . . .
C216 C 0.10136(17) 0.96850(18) 0.51943(7) 0.0490(7) Uani 1 1 d . . . . .
H21A H 0.132922 0.992099 0.535008 0.073 Uiso 1 1 calc R U . . .
H21B H 0.055518 0.949111 0.526754 0.073 Uiso 1 1 calc R U . . .
H21C H 0.090717 1.011516 0.504939 0.073 Uiso 1 1 calc R U . . .
C217 C 0.14027(14) 0.89477(16) 0.50627(6) 0.0371(6) Uani 1 1 d . . . . .
H217 H 0.155539 0.854861 0.521878 0.045 Uiso 1 1 calc R U . . .
C218 C 0.20955(16) 0.9268(2) 0.49339(7) 0.0501(7) Uani 1 1 d . . . . .
H21D H 0.240751 0.955208 0.508082 0.075 Uiso 1 1 calc R U . . .
H21E H 0.196008 0.966160 0.478009 0.075 Uiso 1 1 calc R U . . .
H21F H 0.236220 0.879516 0.485843 0.075 Uiso 1 1 calc R U . . .
C219 C -0.0143(2) 0.5764(2) 0.46547(10) 0.0751(11) Uani 1 1 d . . . . .
H21G H -0.008326 0.515764 0.463553 0.113 Uiso 1 1 calc R U . . .
H21H H -0.054276 0.595567 0.452230 0.113 Uiso 1 1 calc R U . . .
H21I H -0.025612 0.589710 0.484952 0.113 Uiso 1 1 calc R U . . .
C220 C 0.05682(15) 0.62037(18) 0.45870(6) 0.0423(6) Uani 1 1 d . . . . .
H220 H 0.096670 0.600146 0.472532 0.051 Uiso 1 1 calc R U . . .
C221 C 0.0770(2) 0.5963(2) 0.42887(7) 0.0656(9) Uani 1 1 d . . . . .
H22A H 0.085848 0.535877 0.428101 0.098 Uiso 1 1 calc R U . . .
H22B H 0.121309 0.626351 0.424325 0.098 Uiso 1 1 calc R U . . .
H22C H 0.036721 0.611129 0.415067 0.098 Uiso 1 1 calc R U . . .
C222 C 0.3235(3) 0.8069(3) 0.56603(10) 0.0924(15) Uani 1 1 d . . . . .
H22D H 0.314473 0.867166 0.567345 0.139 Uiso 1 1 calc R U . . .
H22E H 0.359228 0.789889 0.581329 0.139 Uiso 1 1 calc R U . . .
H22F H 0.277612 0.776456 0.567810 0.139 Uiso 1 1 calc R U . . .
C223 C 0.35343(17) 0.78694(19) 0.53732(7) 0.0515(8) Uani 1 1 d . . . . .
H223 H 0.314182 0.799848 0.522201 0.062 Uiso 1 1 calc R U . . .
C224 C 0.41816(19) 0.8448(2) 0.53293(8) 0.0638(9) Uani 1 1 d . . . . .
H22G H 0.400607 0.902422 0.530461 0.096 Uiso 1 1 calc R U . . .
H22H H 0.442206 0.827284 0.515982 0.096 Uiso 1 1 calc R U . . .
H22I H 0.453147 0.841775 0.549544 0.096 Uiso 1 1 calc R U . . .
C225 C 0.2500(2) 0.4409(2) 0.54100(8) 0.0699(10) Uani 1 1 d . . . . .
H22J H 0.213667 0.398479 0.534866 0.105 Uiso 1 1 calc R U . . .
H22K H 0.227710 0.481741 0.553257 0.105 Uiso 1 1 calc R U . . .
H22L H 0.291459 0.413858 0.551550 0.105 Uiso 1 1 calc R U . . .
C226 C 0.27691(14) 0.48555(17) 0.51489(7) 0.0443(7) Uani 1 1 d . . . . .
H226 H 0.234423 0.515656 0.505175 0.053 Uiso 1 1 calc R U . . .
C227 C 0.30374(16) 0.42068(19) 0.49435(6) 0.0487(7) Uani 1 1 d . . . . .
H22M H 0.262439 0.386310 0.486970 0.073 Uiso 1 1 calc R U . . .
H22N H 0.340558 0.384897 0.504306 0.073 Uiso 1 1 calc R U . . .
H22O H 0.325472 0.449121 0.478569 0.073 Uiso 1 1 calc R U . . .
C301 C 0.23756(11) 0.75027(13) 0.34489(4) 0.0200(4) Uani 1 1 d . . . . .
C302 C 0.25721(10) 0.66563(13) 0.34559(4) 0.0195(4) Uani 1 1 d . . . . .
C303 C 0.28999(10) 0.63156(13) 0.37061(4) 0.0199(4) Uani 1 1 d . . . . .
H303 H 0.306053 0.575046 0.370711 0.024 Uiso 1 1 calc R U . . .
C304 C 0.29954(10) 0.67869(13) 0.39535(5) 0.0198(4) Uani 1 1 d . . . . .
C305 C 0.27971(11) 0.76432(13) 0.39463(5) 0.0208(4) Uani 1 1 d . . . . .
C306 C 0.25118(11) 0.79911(13) 0.36925(5) 0.0219(5) Uani 1 1 d . . . . .
H306 H 0.240713 0.857301 0.368440 0.026 Uiso 1 1 calc R U . . .
C311 C 0.09146(11) 0.78730(14) 0.32482(5) 0.0239(5) Uani 1 1 d . . . . .
C312 C 0.03522(12) 0.82119(15) 0.30687(5) 0.0294(5) Uani 1 1 d . . . . .
H312 H 0.046140 0.844774 0.289175 0.035 Uiso 1 1 calc R U . . .
C313 C -0.03648(13) 0.82062(17) 0.31471(6) 0.0364(6) Uani 1 1 d . . . . .
H313 H -0.074234 0.844356 0.302469 0.044 Uiso 1 1 calc R U . . .
C314 C -0.05312(13) 0.78562(16) 0.34029(6) 0.0360(6) Uani 1 1 d . . . . .
H314 H -0.102213 0.785093 0.345603 0.043 Uiso 1 1 calc R U . . .
C315 C 0.00192(13) 0.75149(17) 0.35805(6) 0.0373(6) Uani 1 1 d . . . . .
H315 H -0.009438 0.727444 0.375624 0.045 Uiso 1 1 calc R U . . .
C316 C 0.07393(13) 0.75201(16) 0.35041(5) 0.0310(5) Uani 1 1 d . . . . .
H316 H 0.111363 0.728110 0.362764 0.037 Uiso 1 1 calc R U . . .
C321 C 0.20682(12) 0.90348(14) 0.31576(5) 0.0248(5) Uani 1 1 d . . . . .
C322 C 0.16808(13) 0.95937(14) 0.33183(5) 0.0296(5) Uani 1 1 d . . . . .
H322 H 0.126288 0.940668 0.340881 0.035 Uiso 1 1 calc R U . . .
C323 C 0.19038(14) 1.04227(16) 0.33464(6) 0.0363(6) Uani 1 1 d . . . . .
H323 H 0.164027 1.080092 0.345642 0.044 Uiso 1 1 calc R U . . .
C324 C 0.25061(16) 1.06926(16) 0.32146(6) 0.0438(7) Uani 1 1 d . . . . .
H324 H 0.265859 1.125886 0.323418 0.053 Uiso 1 1 calc R U . . .
C325 C 0.28941(16) 1.01455(17) 0.30531(6) 0.0450(7) Uani 1 1 d . . . . .
H325 H 0.330913 1.033803 0.296189 0.054 Uiso 1 1 calc R U . . .
C326 C 0.26748(13) 0.93151(16) 0.30247(5) 0.0333(6) Uani 1 1 d . . . . .
H326 H 0.294045 0.893982 0.291432 0.040 Uiso 1 1 calc R U . . .
C331 C 0.14487(11) 0.55819(13) 0.32586(5) 0.0227(5) Uani 1 1 d . . . . .
C332 C 0.14074(12) 0.51473(14) 0.35141(5) 0.0277(5) Uani 1 1 d . . . . .
H332 H 0.184235 0.499667 0.362306 0.033 Uiso 1 1 calc R U . . .
C333 C 0.07340(13) 0.49375(15) 0.36077(5) 0.0318(5) Uani 1 1 d . . . . .
H333 H 0.070801 0.463538 0.378006 0.038 Uiso 1 1 calc R U . . .
C334 C 0.00950(13) 0.51633(16) 0.34526(6) 0.0334(6) Uani 1 1 d . . . . .
H334 H -0.036667 0.502888 0.352097 0.040 Uiso 1 1 calc R U . . .
C335 C 0.01312(13) 0.55819(16) 0.32001(6) 0.0349(6) Uani 1 1 d . . . . .
H335 H -0.030645 0.573254 0.309279 0.042 Uiso 1 1 calc R U . . .
C336 C 0.08056(12) 0.57863(15) 0.31006(5) 0.0290(5) Uani 1 1 d . . . . .
H336 H 0.082715 0.606668 0.292389 0.035 Uiso 1 1 calc R U . . .
C341 C 0.29657(12) 0.51545(14) 0.31770(5) 0.0244(5) Uani 1 1 d . . . . .
C342 C 0.27528(14) 0.43241(15) 0.31609(6) 0.0353(6) Uani 1 1 d . . . . .
H342 H 0.224825 0.418330 0.314125 0.042 Uiso 1 1 calc R U . . .
C343 C 0.32835(16) 0.36920(17) 0.31736(7) 0.0508(8) Uani 1 1 d . . . . .
H343 H 0.313928 0.312141 0.316276 0.061 Uiso 1 1 calc R U . . .
C344 C 0.40172(16) 0.38993(19) 0.32019(7) 0.0506(8) Uani 1 1 d . . . . .
H344 H 0.437618 0.346969 0.321148 0.061 Uiso 1 1 calc R U . . .
C345 C 0.42306(14) 0.47249(18) 0.32164(6) 0.0422(7) Uani 1 1 d . . . . .
H345 H 0.473577 0.486317 0.323524 0.051 Uiso 1 1 calc R U . . .
C346 C 0.37104(12) 0.53534(16) 0.32037(5) 0.0302(5) Uani 1 1 d . . . . .
H346 H 0.385970 0.592240 0.321303 0.036 Uiso 1 1 calc R U . . .
C351 C 0.42264(11) 0.66167(14) 0.43727(5) 0.0239(5) Uani 1 1 d . . . . .
C352 C 0.44914(13) 0.66459(16) 0.46569(5) 0.0334(6) Uani 1 1 d . . . . .
H352 H 0.419120 0.646381 0.480133 0.040 Uiso 1 1 calc R U . . .
C353 C 0.51917(14) 0.69400(18) 0.47290(6) 0.0420(7) Uani 1 1 d . . . . .
H353 H 0.537152 0.695820 0.492245 0.050 Uiso 1 1 calc R U . . .
C354 C 0.56285(14) 0.72074(16) 0.45180(6) 0.0405(7) Uani 1 1 d . . . . .
H354 H 0.610640 0.741398 0.456736 0.049 Uiso 1 1 calc R U . . .
C355 C 0.53711(14) 0.71743(17) 0.42359(6) 0.0395(6) Uani 1 1 d . . . . .
H355 H 0.567298 0.735290 0.409159 0.047 Uiso 1 1 calc R U . . .
C356 C 0.46722(13) 0.68802(16) 0.41646(6) 0.0344(6) Uani 1 1 d . . . . .
H356 H 0.449646 0.685882 0.397073 0.041 Uiso 1 1 calc R U . . .
C361 C 0.32722(12) 0.52122(14) 0.42120(5) 0.0248(5) Uani 1 1 d . . . . .
C362 C 0.26247(14) 0.47610(16) 0.42278(6) 0.0350(6) Uani 1 1 d . . . . .
H362 H 0.221414 0.501752 0.430460 0.042 Uiso 1 1 calc R U . . .
C363 C 0.25749(16) 0.39421(17) 0.41324(7) 0.0476(7) Uani 1 1 d . . . . .
H363 H 0.213088 0.364003 0.414241 0.057 Uiso 1 1 calc R U . . .
C364 C 0.31733(17) 0.35664(18) 0.40227(7) 0.0530(8) Uani 1 1 d . . . . .
H364 H 0.313909 0.300479 0.395729 0.064 Uiso 1 1 calc R U . . .
C365 C 0.38175(16) 0.39982(17) 0.40074(7) 0.0489(7) Uani 1 1 d . . . . .
H365 H 0.422648 0.373381 0.393209 0.059 Uiso 1 1 calc R U . . .
C366 C 0.38732(13) 0.48241(16) 0.41022(6) 0.0343(6) Uani 1 1 d . . . . .
H366 H 0.431960 0.512127 0.409184 0.041 Uiso 1 1 calc R U . . .
C371 C 0.37536(13) 0.87109(14) 0.42982(5) 0.0299(5) Uani 1 1 d . . . . .
C372 C 0.40798(16) 0.8927(2) 0.45590(7) 0.0546(8) Uani 1 1 d . . . . .
H372 H 0.384143 0.880968 0.472713 0.066 Uiso 1 1 calc R U . . .
C373 C 0.47602(18) 0.9318(3) 0.45758(9) 0.0728(11) Uani 1 1 d . . . . .
H373 H 0.498377 0.946675 0.475616 0.087 Uiso 1 1 calc R U . . .
C374 C 0.51089(17) 0.9490(2) 0.43371(8) 0.0589(9) Uani 1 1 d . . . . .
H374 H 0.557279 0.975753 0.435134 0.071 Uiso 1 1 calc R U . . .
C375 C 0.47908(17) 0.9276(2) 0.40764(8) 0.0603(9) Uani 1 1 d . . . . .
H375 H 0.503322 0.939800 0.390953 0.072 Uiso 1 1 calc R U . . .
C376 C 0.41149(15) 0.88822(19) 0.40556(6) 0.0480(7) Uani 1 1 d . . . . .
H376 H 0.389821 0.872884 0.387450 0.058 Uiso 1 1 calc R U . . .
C381 C 0.22339(13) 0.91080(15) 0.41980(5) 0.0293(5) Uani 1 1 d . . . . .
C382 C 0.14965(13) 0.89426(17) 0.41323(5) 0.0356(6) Uani 1 1 d . . . . .
H382 H 0.132066 0.838384 0.413561 0.043 Uiso 1 1 calc R U . . .
C383 C 0.10157(15) 0.9598(2) 0.40618(6) 0.0454(7) Uani 1 1 d . . . . .
H383 H 0.051525 0.948283 0.401095 0.054 Uiso 1 1 calc R U . . .
C384 C 0.12647(17) 1.04122(19) 0.40655(7) 0.0501(8) Uani 1 1 d . . . . .
H384 H 0.093394 1.085768 0.402035 0.060 Uiso 1 1 calc R U . . .
C385 C 0.19898(18) 1.05800(18) 0.41345(7) 0.0551(8) Uani 1 1 d . . . . .
H385 H 0.215806 1.114234 0.413953 0.066 Uiso 1 1 calc R U . . .
C386 C 0.24784(16) 0.99311(16) 0.41969(6) 0.0426(7) Uani 1 1 d . . . . .
H386 H 0.298190 1.005034 0.423913 0.051 Uiso 1 1 calc R U . . .
B1 B 0.64647(15) 0.68001(18) 0.33887(7) 0.0344(7) Uani 1 1 d . . . . .
C11 C 0.68683(13) 0.68459(15) 0.30842(6) 0.0359(6) Uani 1 1 d . . . . .
C12 C 0.76263(14) 0.69272(17) 0.30665(7) 0.0435(7) Uani 1 1 d . . . . .
H12 H 0.793293 0.694909 0.323688 0.052 Uiso 1 1 calc R U . . .
C13 C 0.79457(16) 0.69773(18) 0.28051(8) 0.0495(8) Uani 1 1 d . . . . .
H13 H 0.846115 0.703416 0.280203 0.059 Uiso 1 1 calc R U . . .
C14 C 0.75237(16) 0.69453(17) 0.25538(7) 0.0478(7) Uani 1 1 d . . . . .
H14 H 0.774240 0.697312 0.237719 0.057 Uiso 1 1 calc R U . . .
C15 C 0.67775(16) 0.68722(17) 0.25629(7) 0.0449(7) Uani 1 1 d . . . . .
H15 H 0.647608 0.685754 0.239112 0.054 Uiso 1 1 calc R U . . .
C16 C 0.64628(14) 0.68198(16) 0.28213(6) 0.0396(6) Uani 1 1 d . . . . .
H16 H 0.594655 0.676346 0.282041 0.047 Uiso 1 1 calc R U . . .
C21 C 0.57089(12) 0.73630(15) 0.33481(6) 0.0313(5) Uani 1 1 d . . . . .
C22 C 0.57181(14) 0.81560(17) 0.32227(7) 0.0456(7) Uani 1 1 d . . . . .
H22 H 0.616153 0.834120 0.315019 0.055 Uiso 1 1 calc R U . . .
C23 C 0.51208(14) 0.86864(17) 0.31978(7) 0.0443(7) Uani 1 1 d . . . . .
H23 H 0.515871 0.921817 0.311013 0.053 Uiso 1 1 calc R U . . .
C24 C 0.44671(13) 0.84348(17) 0.33020(6) 0.0373(6) Uani 1 1 d . . . . .
H24 H 0.405619 0.879857 0.329422 0.045 Uiso 1 1 calc R U . . .
C25 C 0.44253(13) 0.76433(17) 0.34174(5) 0.0333(6) Uani 1 1 d . . . . .
H25 H 0.397523 0.745265 0.348281 0.040 Uiso 1 1 calc R U . . .
C26 C 0.50335(12) 0.71233(15) 0.34389(5) 0.0286(5) Uani 1 1 d . . . . .
H26 H 0.498637 0.658217 0.351887 0.034 Uiso 1 1 calc R U . . .
C31 C 0.62651(12) 0.58221(15) 0.34709(6) 0.0317(6) Uani 1 1 d . . . . .
C32 C 0.60686(14) 0.56066(17) 0.37457(6) 0.0387(6) Uani 1 1 d . . . . .
H32 H 0.606284 0.603328 0.388563 0.046 Uiso 1 1 calc R U . . .
C33 C 0.58832(14) 0.47970(18) 0.38200(7) 0.0429(7) Uani 1 1 d . . . . .
H33 H 0.574714 0.468253 0.400672 0.052 Uiso 1 1 calc R U . . .
C34 C 0.58959(13) 0.41574(17) 0.36235(7) 0.0397(6) Uani 1 1 d . . . . .
H34 H 0.576875 0.360278 0.367316 0.048 Uiso 1 1 calc R U . . .
C35 C 0.60968(13) 0.43394(17) 0.33537(6) 0.0390(6) Uani 1 1 d . . . . .
H35 H 0.611602 0.390647 0.321656 0.047 Uiso 1 1 calc R U . . .
C36 C 0.62720(12) 0.51602(16) 0.32824(6) 0.0345(6) Uani 1 1 d . . . . .
H36 H 0.640253 0.526936 0.309452 0.041 Uiso 1 1 calc R U . . .
C41 C 0.70043(13) 0.71870(17) 0.36481(7) 0.0402(6) Uani 1 1 d . . . . .
C42 C 0.76054(15) 0.67243(19) 0.37651(7) 0.0484(7) Uani 1 1 d . . . . .
H42 H 0.769168 0.618482 0.368974 0.058 Uiso 1 1 calc R U . . .
C43 C 0.80757(17) 0.7016(2) 0.39838(8) 0.0594(9) Uani 1 1 d . . . . .
H43 H 0.847644 0.668089 0.405371 0.071 Uiso 1 1 calc R U . . .
C44 C 0.79671(18) 0.7785(2) 0.41002(9) 0.0705(11) Uani 1 1 d . . . . .
H44 H 0.829235 0.798836 0.424975 0.085 Uiso 1 1 calc R U . . .
C45 C 0.73775(18) 0.8264(2) 0.39978(9) 0.0711(11) Uani 1 1 d . . . . .
H45 H 0.728952 0.879393 0.408021 0.085 Uiso 1 1 calc R U . . .
C46 C 0.69085(16) 0.79671(18) 0.37715(8) 0.0541(8) Uani 1 1 d . . . . .
H46 H 0.651376 0.830986 0.370062 0.065 Uiso 1 1 calc R U . . .
B2 B -0.02869(14) 0.24493(17) 0.39423(6) 0.0263(6) Uani 1 1 d . . . . .
C51 C 0.02177(12) 0.27068(14) 0.36820(5) 0.0265(5) Uani 1 1 d . . . . .
C52 C 0.09808(12) 0.25975(15) 0.36957(6) 0.0304(5) Uani 1 1 d . . . . .
H52 H 0.122183 0.240460 0.386792 0.036 Uiso 1 1 calc R U . . .
C53 C 0.13952(14) 0.27628(16) 0.34652(6) 0.0365(6) Uani 1 1 d . . . . .
H53 H 0.190970 0.267997 0.348236 0.044 Uiso 1 1 calc R U . . .
C54 C 0.10610(15) 0.30474(16) 0.32110(6) 0.0379(6) Uani 1 1 d . . . . .
H54 H 0.134189 0.315700 0.305320 0.045 Uiso 1 1 calc R U . . .
C55 C 0.03141(14) 0.31686(16) 0.31910(6) 0.0367(6) Uani 1 1 d . . . . .
H55 H 0.007808 0.336907 0.301891 0.044 Uiso 1 1 calc R U . . .
C56 C -0.00938(14) 0.29989(15) 0.34214(5) 0.0311(5) Uani 1 1 d . . . . .
H56 H -0.060779 0.308470 0.340158 0.037 Uiso 1 1 calc R U . . .
C61 C -0.09985(13) 0.30998(15) 0.39333(5) 0.0296(5) Uani 1 1 d . . . . .
C62 C -0.09125(14) 0.39481(16) 0.39961(6) 0.0384(6) Uani 1 1 d . . . . .
H62 H -0.044178 0.414527 0.406132 0.046 Uiso 1 1 calc R U . . .
C63 C -0.14907(15) 0.45220(18) 0.39670(6) 0.0441(7) Uani 1 1 d . . . . .
H63 H -0.140469 0.509630 0.400893 0.053 Uiso 1 1 calc R U . . .
C64 C -0.21846(15) 0.42554(19) 0.38775(6) 0.0419(7) Uani 1 1 d . . . . .
H64 H -0.257834 0.464204 0.385712 0.050 Uiso 1 1 calc R U . . .
C65 C -0.22966(15) 0.3424(2) 0.38187(6) 0.0445(7) Uani 1 1 d . . . . .
H65 H -0.277397 0.323028 0.376115 0.053 Uiso 1 1 calc R U . . .
C66 C -0.17166(13) 0.28615(18) 0.38425(6) 0.0384(6) Uani 1 1 d . . . . .
H66 H -0.180871 0.229160 0.379554 0.046 Uiso 1 1 calc R U . . .
C71 C 0.01892(12) 0.25275(15) 0.42499(5) 0.0270(5) Uani 1 1 d . . . . .
C72 C 0.05949(14) 0.32514(17) 0.43234(6) 0.0384(6) Uani 1 1 d . . . . .
H72 H 0.061518 0.368337 0.418597 0.046 Uiso 1 1 calc R U . . .
C73 C 0.09673(15) 0.33677(18) 0.45864(6) 0.0452(7) Uani 1 1 d . . . . .
H73 H 0.122338 0.387562 0.462610 0.054 Uiso 1 1 calc R U . . .
C74 C 0.09676(14) 0.27472(19) 0.47911(6) 0.0431(7) Uani 1 1 d . . . . .
H74 H 0.121425 0.282590 0.497270 0.052 Uiso 1 1 calc R U . . .
C75 C 0.05998(14) 0.20103(18) 0.47246(6) 0.0392(6) Uani 1 1 d . . . . .
H75 H 0.060384 0.157014 0.485993 0.047 Uiso 1 1 calc R U . . .
C76 C 0.02246(13) 0.19094(16) 0.44612(5) 0.0317(5) Uani 1 1 d . . . . .
H76 H -0.002105 0.139456 0.442220 0.038 Uiso 1 1 calc R U . . .
C81 C -0.05903(12) 0.14832(15) 0.38837(5) 0.0286(5) Uani 1 1 d . . . . .
C82 C -0.03888(13) 0.09933(15) 0.36562(6) 0.0345(6) Uani 1 1 d . . . . .
H82 H -0.004632 0.121514 0.353374 0.041 Uiso 1 1 calc R U . . .
C83 C -0.06690(16) 0.01914(17) 0.36010(7) 0.0459(7) Uani 1 1 d . . . . .
H83 H -0.051428 -0.011775 0.344391 0.055 Uiso 1 1 calc R U . . .
C84 C -0.11705(17) -0.01544(19) 0.37738(7) 0.0526(8) Uani 1 1 d . . . . .
H84 H -0.136415 -0.069774 0.373676 0.063 Uiso 1 1 calc R U . . .
C85 C -0.13809(16) 0.0304(2) 0.39990(7) 0.0510(8) Uani 1 1 d . . . . .
H85 H -0.172165 0.007310 0.412042 0.061 Uiso 1 1 calc R U . . .
C86 C -0.11010(14) 0.11106(17) 0.40537(6) 0.0402(6) Uani 1 1 d . . . . .
H86 H -0.126237 0.141429 0.421082 0.048 Uiso 1 1 calc R U . . .
O1A O 0.3588(4) 0.0655(5) 0.5074(2) 0.062(2) Uani 0.332(6) 1 d D U P A 1
C11A C 0.2612(4) 0.1537(6) 0.5145(3) 0.048(2) Uani 0.332(6) 1 d D U P A 1
H11X H 0.264186 0.213667 0.518804 0.072 Uiso 0.332(6) 1 calc R U P A 1
H11Y H 0.261804 0.121948 0.532301 0.072 Uiso 0.332(6) 1 calc R U P A 1
H11Z H 0.215650 0.142070 0.503103 0.072 Uiso 0.332(6) 1 calc R U P A 1
C12A C 0.3263(4) 0.1280(6) 0.4980(2) 0.0405(19) Uani 0.332(6) 1 d D U P A 1
C13A C 0.3511(7) 0.1613(7) 0.4701(3) 0.070(3) Uani 0.332(6) 1 d D U P A 1
H13A H 0.308607 0.181725 0.458367 0.104 Uiso 0.332(6) 1 calc R U P A 1
H13B H 0.374965 0.116431 0.460014 0.104 Uiso 0.332(6) 1 calc R U P A 1
H13C H 0.385745 0.207351 0.473862 0.104 Uiso 0.332(6) 1 calc R U P A 1
O1B O 0.3702(8) 0.0894(10) 0.4947(4) 0.064(3) Uani 0.168(6) 1 d D U P A 2
C11B C 0.2627(7) 0.1620(11) 0.4991(5) 0.038(3) Uani 0.168(6) 1 d D U P A 2
H11K H 0.220840 0.144768 0.486434 0.056 Uiso 0.168(6) 1 calc R U P A 2
H11L H 0.258236 0.221598 0.503622 0.056 Uiso 0.168(6) 1 calc R U P A 2
H11M H 0.263484 0.129241 0.516687 0.056 Uiso 0.168(6) 1 calc R U P A 2
C12B C 0.3332(9) 0.1473(12) 0.4846(5) 0.059(3) Uani 0.168(6) 1 d D U P A 2
C13B C 0.3624(11) 0.1827(13) 0.4571(4) 0.059(4) Uani 0.168(6) 1 d D U P A 2
H13D H 0.360613 0.243951 0.457547 0.089 Uiso 0.168(6) 1 calc R U P A 2
H13E H 0.331982 0.162261 0.440636 0.089 Uiso 0.168(6) 1 calc R U P A 2
H13F H 0.412987 0.164336 0.455588 0.089 Uiso 0.168(6) 1 calc R U P A 2
O2A O 0.5466(9) 0.111(2) 0.3710(3) 0.064(2) Uani 0.266(7) 1 d D U P B 1
C21A C 0.4932(8) 0.1557(10) 0.3592(3) 0.069(3) Uani 0.266(7) 1 d D U P B 1
H21L H 0.482829 0.133505 0.339788 0.082 Uiso 0.266(7) 1 calc R U P B 1
H21M H 0.512139 0.213237 0.357116 0.082 Uiso 0.266(7) 1 calc R U P B 1
C22A C 0.4260(8) 0.1630(11) 0.3713(4) 0.071(3) Uani 0.266(7) 1 d D U P B 1
H22X H 0.398181 0.209435 0.362376 0.107 Uiso 0.266(7) 1 calc R U P B 1
H22Y H 0.434289 0.173607 0.391722 0.107 Uiso 0.266(7) 1 calc R U P B 1
H22Z H 0.398286 0.110876 0.368336 0.107 Uiso 0.266(7) 1 calc R U P B 1
C23A C 0.6093(7) 0.1015(10) 0.3580(3) 0.073(3) Uani 0.266(7) 1 d D U P B 1
H23A H 0.632503 0.157037 0.356384 0.088 Uiso 0.266(7) 1 calc R U P B 1
H23B H 0.597175 0.080518 0.338563 0.088 Uiso 0.266(7) 1 calc R U P B 1
C24A C 0.6606(7) 0.0467(11) 0.3718(3) 0.070(3) Uani 0.266(7) 1 d D U P B 1
H24A H 0.702732 0.040564 0.360211 0.105 Uiso 0.266(7) 1 calc R U P B 1
H24B H 0.637812 -0.008072 0.374195 0.105 Uiso 0.266(7) 1 calc R U P B 1
H24C H 0.676810 0.069554 0.390390 0.105 Uiso 0.266(7) 1 calc R U P B 1
O2B O 0.5380(8) 0.118(2) 0.3687(4) 0.069(2) Uani 0.234(7) 1 d D U P B 2
C21B C 0.4684(7) 0.1161(11) 0.3597(3) 0.067(3) Uani 0.234(7) 1 d D U P B 2
H21J H 0.456354 0.058108 0.353721 0.080 Uiso 0.234(7) 1 calc R U P B 2
H21K H 0.462603 0.151587 0.342513 0.080 Uiso 0.234(7) 1 calc R U P B 2
C22B C 0.4154(9) 0.1419(12) 0.3783(4) 0.067(3) Uani 0.234(7) 1 d D U P B 2
H22R H 0.385343 0.186534 0.369287 0.100 Uiso 0.234(7) 1 calc R U P B 2
H22S H 0.439930 0.162810 0.395972 0.100 Uiso 0.234(7) 1 calc R U P B 2
H22T H 0.384168 0.094332 0.382459 0.100 Uiso 0.234(7) 1 calc R U P B 2
C23B C 0.5901(8) 0.0844(13) 0.3541(4) 0.070(3) Uani 0.234(7) 1 d D U P B 2
H23C H 0.585667 0.108741 0.334774 0.084 Uiso 0.234(7) 1 calc R U P B 2
H23D H 0.580063 0.023784 0.352139 0.084 Uiso 0.234(7) 1 calc R U P B 2
C24B C 0.6631(7) 0.0940(13) 0.3648(4) 0.066(3) Uani 0.234(7) 1 d D U P B 2
H24D H 0.695715 0.088088 0.349350 0.099 Uiso 0.234(7) 1 calc R U P B 2
H24E H 0.674878 0.051063 0.379251 0.099 Uiso 0.234(7) 1 calc R U P B 2
H24F H 0.669586 0.149579 0.373432 0.099 Uiso 0.234(7) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.3270(6) . ?
Cu1 P2 2.3099(6) . ?
Cu1 C101 1.960(2) . ?
Cu2 P3 2.3010(6) . ?
Cu2 P4 2.3252(7) . ?
Cu2 C201 1.941(2) . ?
P1 C301 1.839(2) . ?
P1 C311 1.835(2) . ?
P1 C321 1.829(2) . ?
P2 C302 1.840(2) . ?
P2 C331 1.823(2) . ?
P2 C341 1.820(2) . ?
P3 C304 1.835(2) . ?
P3 C351 1.822(2) . ?
P3 C361 1.822(2) . ?
P4 C305 1.828(2) . ?
P4 C371 1.825(2) . ?
P4 C381 1.833(2) . ?
N11 C101 1.356(3) . ?
N11 C102 1.392(3) . ?
N11 C104 1.445(3) . ?
N12 C101 1.366(3) . ?
N12 C103 1.387(3) . ?
N12 C110 1.444(3) . ?
N21 C201 1.365(3) . ?
N21 C202 1.390(3) . ?
N21 C204 1.448(3) . ?
N22 C201 1.365(3) . ?
N22 C203 1.387(3) . ?
N22 C210 1.449(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.339(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.406(3) . ?
C104 C109 1.393(3) . ?
C105 C106 1.391(3) . ?
C105 C117 1.519(3) . ?
C106 H106 0.9500 . ?
C106 C107 1.391(4) . ?
C107 H107 0.9500 . ?
C107 C108 1.383(3) . ?
C108 H108 0.9500 . ?
C108 C109 1.396(3) . ?
C109 C120 1.521(3) . ?
C110 C111 1.406(3) . ?
C110 C115 1.395(3) . ?
C111 C112 1.388(3) . ?
C111 C123 1.522(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.384(3) . ?
C113 H113 0.9500 . ?
C113 C114 1.381(3) . ?
C114 H114 0.9500 . ?
C114 C115 1.396(3) . ?
C115 C126 1.517(3) . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C116 C117 1.519(4) . ?
C117 H117 1.0000 . ?
C117 C118 1.538(4) . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C119 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C119 C120 1.532(4) . ?
C120 H120 1.0000 . ?
C120 C121 1.522(4) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C122 C123 1.511(4) . ?
C123 H123 1.0000 . ?
C123 C124 1.543(4) . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9800 . ?
C125 H12L 0.9800 . ?
C125 C126 1.527(4) . ?
C126 H126 1.0000 . ?
C126 C127 1.533(3) . ?
C127 H12M 0.9800 . ?
C127 H12N 0.9800 . ?
C127 H12O 0.9800 . ?
C202 H202 0.9500 . ?
C202 C203 1.345(3) . ?
C203 H203 0.9500 . ?
C204 C205 1.407(4) . ?
C204 C209 1.393(4) . ?
C205 C206 1.390(4) . ?
C205 C217 1.522(4) . ?
C206 H206 0.9500 . ?
C206 C207 1.381(4) . ?
C207 H207 0.9500 . ?
C207 C208 1.380(4) . ?
C208 H208 0.9500 . ?
C208 C209 1.401(4) . ?
C209 C220 1.516(4) . ?
C210 C211 1.402(4) . ?
C210 C215 1.395(4) . ?
C211 C212 1.391(4) . ?
C211 C223 1.523(4) . ?
C212 H212 0.9500 . ?
C212 C213 1.386(4) . ?
C213 H213 0.9500 . ?
C213 C214 1.363(4) . ?
C214 H214 0.9500 . ?
C214 C215 1.401(3) . ?
C215 C226 1.516(4) . ?
C216 H21A 0.9800 . ?
C216 H21B 0.9800 . ?
C216 H21C 0.9800 . ?
C216 C217 1.531(4) . ?
C217 H217 1.0000 . ?
C217 C218 1.532(4) . ?
C218 H21D 0.9800 . ?
C218 H21E 0.9800 . ?
C218 H21F 0.9800 . ?
C219 H21G 0.9800 . ?
C219 H21H 0.9800 . ?
C219 H21I 0.9800 . ?
C219 C220 1.533(4) . ?
C220 H220 1.0000 . ?
C220 C221 1.529(4) . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C222 C223 1.530(5) . ?
C223 H223 1.0000 . ?
C223 C224 1.529(4) . ?
C224 H22G 0.9800 . ?
C224 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
C225 H22J 0.9800 . ?
C225 H22K 0.9800 . ?
C225 H22L 0.9800 . ?
C225 C226 1.534(5) . ?
C226 H226 1.0000 . ?
C226 C227 1.524(4) . ?
C227 H22M 0.9800 . ?
C227 H22N 0.9800 . ?
C227 H22O 0.9800 . ?
C301 C302 1.400(3) . ?
C301 C306 1.398(3) . ?
C302 C303 1.399(3) . ?
C303 H303 0.9500 . ?
C303 C304 1.391(3) . ?
C304 C305 1.416(3) . ?
C305 C306 1.391(3) . ?
C306 H306 0.9500 . ?
C311 C312 1.399(3) . ?
C311 C316 1.390(3) . ?
C312 H312 0.9500 . ?
C312 C313 1.389(3) . ?
C313 H313 0.9500 . ?
C313 C314 1.383(4) . ?
C314 H314 0.9500 . ?
C314 C315 1.380(4) . ?
C315 H315 0.9500 . ?
C315 C316 1.391(3) . ?
C316 H316 0.9500 . ?
C321 C322 1.396(3) . ?
C321 C326 1.387(3) . ?
C322 H322 0.9500 . ?
C322 C323 1.390(3) . ?
C323 H323 0.9500 . ?
C323 C324 1.372(4) . ?
C324 H324 0.9500 . ?
C324 C325 1.387(4) . ?
C325 H325 0.9500 . ?
C325 C326 1.391(4) . ?
C326 H326 0.9500 . ?
C331 C332 1.398(3) . ?
C331 C336 1.390(3) . ?
C332 H332 0.9500 . ?
C332 C333 1.380(3) . ?
C333 H333 0.9500 . ?
C333 C334 1.386(3) . ?
C334 H334 0.9500 . ?
C334 C335 1.373(4) . ?
C335 H335 0.9500 . ?
C335 C336 1.390(3) . ?
C336 H336 0.9500 . ?
C341 C342 1.384(3) . ?
C341 C346 1.399(3) . ?
C342 H342 0.9500 . ?
C342 C343 1.401(4) . ?
C343 H343 0.9500 . ?
C343 C344 1.382(4) . ?
C344 H344 0.9500 . ?
C344 C345 1.377(4) . ?
C345 H345 0.9500 . ?
C345 C346 1.383(3) . ?
C346 H346 0.9500 . ?
C351 C352 1.396(3) . ?
C351 C356 1.385(3) . ?
C352 H352 0.9500 . ?
C352 C353 1.387(3) . ?
C353 H353 0.9500 . ?
C353 C354 1.387(4) . ?
C354 H354 0.9500 . ?
C354 C355 1.383(4) . ?
C355 H355 0.9500 . ?
C355 C356 1.384(3) . ?
C356 H356 0.9500 . ?
C361 C362 1.395(3) . ?
C361 C366 1.394(3) . ?
C362 H362 0.9500 . ?
C362 C363 1.385(4) . ?
C363 H363 0.9500 . ?
C363 C364 1.381(4) . ?
C364 H364 0.9500 . ?
C364 C365 1.373(4) . ?
C365 H365 0.9500 . ?
C365 C366 1.395(4) . ?
C366 H366 0.9500 . ?
C371 C372 1.376(4) . ?
C371 C376 1.388(4) . ?
C372 H372 0.9500 . ?
C372 C373 1.392(4) . ?
C373 H373 0.9500 . ?
C373 C374 1.360(5) . ?
C374 H374 0.9500 . ?
C374 C375 1.369(5) . ?
C375 H375 0.9500 . ?
C375 C376 1.387(4) . ?
C376 H376 0.9500 . ?
C381 C382 1.391(3) . ?
C381 C386 1.390(4) . ?
C382 H382 0.9500 . ?
C382 C383 1.394(4) . ?
C383 H383 0.9500 . ?
C383 C384 1.379(4) . ?
C384 H384 0.9500 . ?
C384 C385 1.373(4) . ?
C385 H385 0.9500 . ?
C385 C386 1.389(4) . ?
C386 H386 0.9500 . ?
B1 C11 1.662(4) . ?
B1 C21 1.652(4) . ?
B1 C31 1.658(4) . ?
B1 C41 1.642(4) . ?
C11 C12 1.403(3) . ?
C11 C16 1.403(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.403(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(4) . ?
C16 H16 0.9500 . ?
C21 C22 1.400(4) . ?
C21 C26 1.391(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(3) . ?
C26 H26 0.9500 . ?
C31 C32 1.412(4) . ?
C31 C36 1.383(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(4) . ?
C36 H36 0.9500 . ?
C41 C42 1.408(4) . ?
C41 C46 1.392(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.366(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.408(5) . ?
C46 H46 0.9500 . ?
B2 C51 1.639(3) . ?
B2 C61 1.666(3) . ?
B2 C71 1.647(4) . ?
B2 C81 1.658(4) . ?
C51 C52 1.406(3) . ?
C51 C56 1.401(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.379(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(4) . ?
C56 H56 0.9500 . ?
C61 C62 1.395(4) . ?
C61 C66 1.408(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.401(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.380(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.370(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.391(4) . ?
C66 H66 0.9500 . ?
C71 C72 1.406(4) . ?
C71 C76 1.403(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.388(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.385(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.383(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.389(4) . ?
C76 H76 0.9500 . ?
C81 C82 1.399(4) . ?
C81 C86 1.406(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.399(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.384(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.368(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.405(4) . ?
C86 H86 0.9500 . ?
O1A C12A 1.230(9) . ?
C11A H11X 0.9800 . ?
C11A H11Y 0.9800 . ?
C11A H11Z 0.9800 . ?
C11A C12A 1.526(9) . ?
C12A C13A 1.519(9) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
O1B C12B 1.225(12) . ?
C11B H11K 0.9800 . ?
C11B H11L 0.9800 . ?
C11B H11M 0.9800 . ?
C11B C12B 1.522(10) . ?
C12B C13B 1.545(11) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
O2A C21A 1.304(13) . ?
O2A C23A 1.345(12) . ?
C21A H21L 0.9900 . ?
C21A H21M 0.9900 . ?
C21A C22A 1.396(11) . ?
C22A H22X 0.9800 . ?
C22A H22Y 0.9800 . ?
C22A H22Z 0.9800 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.410(12) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
O2B C21B 1.317(13) . ?
O2B C23B 1.325(13) . ?
C21B H21J 0.9900 . ?
C21B H21K 0.9900 . ?
C21B C22B 1.413(11) . ?
C22B H22R 0.9800 . ?
C22B H22S 0.9800 . ?
C22B H22T 0.9800 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.407(11) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 86.24(2) . . ?
C101 Cu1 P1 139.20(6) . . ?
C101 Cu1 P2 134.55(6) . . ?
P3 Cu2 P4 85.41(2) . . ?
C201 Cu2 P3 135.44(7) . . ?
C201 Cu2 P4 139.08(7) . . ?
C301 P1 Cu1 102.22(7) . . ?
C311 P1 Cu1 116.12(7) . . ?
C311 P1 C301 101.33(10) . . ?
C321 P1 Cu1 128.23(8) . . ?
C321 P1 C301 101.78(10) . . ?
C321 P1 C311 102.99(10) . . ?
C302 P2 Cu1 103.12(7) . . ?
C331 P2 Cu1 112.94(7) . . ?
C331 P2 C302 99.33(10) . . ?
C341 P2 Cu1 128.26(8) . . ?
C341 P2 C302 102.47(10) . . ?
C341 P2 C331 106.19(10) . . ?
C304 P3 Cu2 101.65(7) . . ?
C351 P3 Cu2 103.44(7) . . ?
C351 P3 C304 105.53(10) . . ?
C361 P3 Cu2 135.59(8) . . ?
C361 P3 C304 101.33(10) . . ?
C361 P3 C351 106.23(10) . . ?
C305 P4 Cu2 100.93(7) . . ?
C305 P4 C381 102.23(10) . . ?
C371 P4 Cu2 117.15(8) . . ?
C371 P4 C305 104.56(11) . . ?
C371 P4 C381 103.04(11) . . ?
C381 P4 Cu2 125.95(8) . . ?
C101 N11 C102 111.77(18) . . ?
C101 N11 C104 124.74(18) . . ?
C102 N11 C104 123.49(18) . . ?
C101 N12 C103 111.94(18) . . ?
C101 N12 C110 122.05(18) . . ?
C103 N12 C110 125.27(18) . . ?
C201 N21 C202 112.02(19) . . ?
C201 N21 C204 125.32(19) . . ?
C202 N21 C204 122.52(19) . . ?
C201 N22 C203 112.07(19) . . ?
C201 N22 C210 125.11(19) . . ?
C203 N22 C210 122.8(2) . . ?
N11 C101 Cu1 129.90(16) . . ?
N11 C101 N12 103.09(18) . . ?
N12 C101 Cu1 126.85(16) . . ?
N11 C102 H102 126.6 . . ?
C103 C102 N11 106.8(2) . . ?
C103 C102 H102 126.6 . . ?
N12 C103 H103 126.8 . . ?
C102 C103 N12 106.4(2) . . ?
C102 C103 H103 126.8 . . ?
C105 C104 N11 118.5(2) . . ?
C109 C104 N11 118.11(19) . . ?
C109 C104 C105 123.3(2) . . ?
C104 C105 C117 122.3(2) . . ?
C106 C105 C104 116.9(2) . . ?
C106 C105 C117 120.8(2) . . ?
C105 C106 H106 119.5 . . ?
C105 C106 C107 121.1(2) . . ?
C107 C106 H106 119.5 . . ?
C106 C107 H107 119.8 . . ?
C108 C107 C106 120.4(2) . . ?
C108 C107 H107 119.8 . . ?
C107 C108 H108 119.6 . . ?
C107 C108 C109 120.8(2) . . ?
C109 C108 H108 119.6 . . ?
C104 C109 C108 117.5(2) . . ?
C104 C109 C120 122.0(2) . . ?
C108 C109 C120 120.5(2) . . ?
C111 C110 N12 117.74(19) . . ?
C115 C110 N12 118.96(19) . . ?
C115 C110 C111 123.3(2) . . ?
C110 C111 C123 121.1(2) . . ?
C112 C111 C110 117.3(2) . . ?
C112 C111 C123 121.0(2) . . ?
C111 C112 H112 119.6 . . ?
C113 C112 C111 120.7(2) . . ?
C113 C112 H112 119.6 . . ?
C112 C113 H113 119.8 . . ?
C114 C113 C112 120.4(2) . . ?
C114 C113 H113 119.8 . . ?
C113 C114 H114 119.2 . . ?
C113 C114 C115 121.6(2) . . ?
C115 C114 H114 119.2 . . ?
C110 C115 C114 116.4(2) . . ?
C110 C115 C126 122.1(2) . . ?
C114 C115 C126 121.4(2) . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C117 C116 H11A 109.5 . . ?
C117 C116 H11B 109.5 . . ?
C117 C116 H11C 109.5 . . ?
C105 C117 C116 110.8(2) . . ?
C105 C117 H117 107.8 . . ?
C105 C117 C118 111.8(2) . . ?
C116 C117 H117 107.8 . . ?
C116 C117 C118 110.8(2) . . ?
C118 C117 H117 107.8 . . ?
C117 C118 H11D 109.5 . . ?
C117 C118 H11E 109.5 . . ?
C117 C118 H11F 109.5 . . ?
H11D C118 H11E 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
H11G C119 H11H 109.5 . . ?
H11G C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C120 C119 H11G 109.5 . . ?
C120 C119 H11H 109.5 . . ?
C120 C119 H11I 109.5 . . ?
C109 C120 C119 111.7(2) . . ?
C109 C120 H120 108.2 . . ?
C109 C120 C121 110.7(2) . . ?
C119 C120 H120 108.2 . . ?
C121 C120 C119 109.8(2) . . ?
C121 C120 H120 108.2 . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C123 C122 H12D 109.5 . . ?
C123 C122 H12E 109.5 . . ?
C123 C122 H12F 109.5 . . ?
C111 C123 H123 108.0 . . ?
C111 C123 C124 107.9(2) . . ?
C122 C123 C111 114.8(2) . . ?
C122 C123 H123 108.0 . . ?
C122 C123 C124 109.9(2) . . ?
C124 C123 H123 108.0 . . ?
C123 C124 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12G C124 H12H 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
H12J C125 H12K 109.5 . . ?
H12J C125 H12L 109.5 . . ?
H12K C125 H12L 109.5 . . ?
C126 C125 H12J 109.5 . . ?
C126 C125 H12K 109.5 . . ?
C126 C125 H12L 109.5 . . ?
C115 C126 C125 112.06(19) . . ?
C115 C126 H126 107.3 . . ?
C115 C126 C127 111.5(2) . . ?
C125 C126 H126 107.3 . . ?
C125 C126 C127 111.1(2) . . ?
C127 C126 H126 107.3 . . ?
C126 C127 H12M 109.5 . . ?
C126 C127 H12N 109.5 . . ?
C126 C127 H12O 109.5 . . ?
H12M C127 H12N 109.5 . . ?
H12M C127 H12O 109.5 . . ?
H12N C127 H12O 109.5 . . ?
N21 C201 Cu2 127.48(17) . . ?
N22 C201 Cu2 129.55(16) . . ?
N22 C201 N21 102.88(19) . . ?
N21 C202 H202 126.8 . . ?
C203 C202 N21 106.4(2) . . ?
C203 C202 H202 126.8 . . ?
N22 C203 H203 126.7 . . ?
C202 C203 N22 106.6(2) . . ?
C202 C203 H203 126.7 . . ?
C205 C204 N21 117.5(2) . . ?
C209 C204 N21 118.7(2) . . ?
C209 C204 C205 123.7(2) . . ?
C204 C205 C217 121.9(2) . . ?
C206 C205 C204 116.5(3) . . ?
C206 C205 C217 121.7(2) . . ?
C205 C206 H206 119.2 . . ?
C207 C206 C205 121.6(3) . . ?
C207 C206 H206 119.2 . . ?
C206 C207 H207 119.9 . . ?
C208 C207 C206 120.3(2) . . ?
C208 C207 H207 119.9 . . ?
C207 C208 H208 119.4 . . ?
C207 C208 C209 121.2(3) . . ?
C209 C208 H208 119.4 . . ?
C204 C209 C208 116.7(3) . . ?
C204 C209 C220 123.0(2) . . ?
C208 C209 C220 120.3(2) . . ?
C211 C210 N22 118.2(2) . . ?
C215 C210 N22 118.4(2) . . ?
C215 C210 C211 123.3(2) . . ?
C210 C211 C223 121.7(2) . . ?
C212 C211 C210 116.9(3) . . ?
C212 C211 C223 121.4(3) . . ?
C211 C212 H212 119.5 . . ?
C213 C212 C211 121.1(3) . . ?
C213 C212 H212 119.5 . . ?
C212 C213 H213 119.7 . . ?
C214 C213 C212 120.5(2) . . ?
C214 C213 H213 119.7 . . ?
C213 C214 H214 119.3 . . ?
C213 C214 C215 121.4(3) . . ?
C215 C214 H214 119.3 . . ?
C210 C215 C214 116.8(2) . . ?
C210 C215 C226 122.9(2) . . ?
C214 C215 C226 120.3(2) . . ?
H21A C216 H21B 109.5 . . ?
H21A C216 H21C 109.5 . . ?
H21B C216 H21C 109.5 . . ?
C217 C216 H21A 109.5 . . ?
C217 C216 H21B 109.5 . . ?
C217 C216 H21C 109.5 . . ?
C205 C217 C216 112.9(2) . . ?
C205 C217 H217 107.9 . . ?
C205 C217 C218 111.2(2) . . ?
C216 C217 H217 107.9 . . ?
C216 C217 C218 109.0(2) . . ?
C218 C217 H217 107.9 . . ?
C217 C218 H21D 109.5 . . ?
C217 C218 H21E 109.5 . . ?
C217 C218 H21F 109.5 . . ?
H21D C218 H21E 109.5 . . ?
H21D C218 H21F 109.5 . . ?
H21E C218 H21F 109.5 . . ?
H21G C219 H21H 109.5 . . ?
H21G C219 H21I 109.5 . . ?
H21H C219 H21I 109.5 . . ?
C220 C219 H21G 109.5 . . ?
C220 C219 H21H 109.5 . . ?
C220 C219 H21I 109.5 . . ?
C209 C220 C219 111.7(2) . . ?
C209 C220 H220 108.0 . . ?
C209 C220 C221 111.3(3) . . ?
C219 C220 H220 108.0 . . ?
C221 C220 C219 109.8(3) . . ?
C221 C220 H220 108.0 . . ?
C220 C221 H22A 109.5 . . ?
C220 C221 H22B 109.5 . . ?
C220 C221 H22C 109.5 . . ?
H22A C221 H22B 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
H22D C222 H22E 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
C223 C222 H22D 109.5 . . ?
C223 C222 H22E 109.5 . . ?
C223 C222 H22F 109.5 . . ?
C211 C223 C222 111.2(3) . . ?
C211 C223 H223 107.8 . . ?
C211 C223 C224 113.3(3) . . ?
C222 C223 H223 107.8 . . ?
C224 C223 C222 108.8(3) . . ?
C224 C223 H223 107.8 . . ?
C223 C224 H22G 109.5 . . ?
C223 C224 H22H 109.5 . . ?
C223 C224 H22I 109.5 . . ?
H22G C224 H22H 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
H22J C225 H22K 109.5 . . ?
H22J C225 H22L 109.5 . . ?
H22K C225 H22L 109.5 . . ?
C226 C225 H22J 109.5 . . ?
C226 C225 H22K 109.5 . . ?
C226 C225 H22L 109.5 . . ?
C215 C226 C225 110.4(3) . . ?
C215 C226 H226 108.1 . . ?
C215 C226 C227 112.8(2) . . ?
C225 C226 H226 108.1 . . ?
C227 C226 C225 109.2(2) . . ?
C227 C226 H226 108.1 . . ?
C226 C227 H22M 109.5 . . ?
C226 C227 H22N 109.5 . . ?
C226 C227 H22O 109.5 . . ?
H22M C227 H22N 109.5 . . ?
H22M C227 H22O 109.5 . . ?
H22N C227 H22O 109.5 . . ?
C302 C301 P1 119.24(16) . . ?
C306 C301 P1 121.14(16) . . ?
C306 C301 C302 119.25(19) . . ?
C301 C302 P2 118.26(15) . . ?
C303 C302 P2 122.01(16) . . ?
C303 C302 C301 119.44(19) . . ?
C302 C303 H303 119.3 . . ?
C304 C303 C302 121.37(19) . . ?
C304 C303 H303 119.3 . . ?
C303 C304 P3 122.68(16) . . ?
C303 C304 C305 119.08(19) . . ?
C305 C304 P3 117.87(16) . . ?
C304 C305 P4 118.18(16) . . ?
C306 C305 P4 122.37(16) . . ?
C306 C305 C304 119.21(19) . . ?
C301 C306 H306 119.3 . . ?
C305 C306 C301 121.4(2) . . ?
C305 C306 H306 119.3 . . ?
C312 C311 P1 118.19(18) . . ?
C316 C311 P1 123.16(17) . . ?
C316 C311 C312 118.7(2) . . ?
C311 C312 H312 119.7 . . ?
C313 C312 C311 120.5(2) . . ?
C313 C312 H312 119.7 . . ?
C312 C313 H313 119.9 . . ?
C314 C313 C312 120.2(2) . . ?
C314 C313 H313 119.9 . . ?
C313 C314 H314 120.2 . . ?
C315 C314 C313 119.7(2) . . ?
C315 C314 H314 120.2 . . ?
C314 C315 H315 119.8 . . ?
C314 C315 C316 120.5(2) . . ?
C316 C315 H315 119.8 . . ?
C311 C316 C315 120.4(2) . . ?
C311 C316 H316 119.8 . . ?
C315 C316 H316 119.8 . . ?
C322 C321 P1 122.72(18) . . ?
C326 C321 P1 117.71(18) . . ?
C326 C321 C322 119.4(2) . . ?
C321 C322 H322 119.8 . . ?
C323 C322 C321 120.3(2) . . ?
C323 C322 H322 119.8 . . ?
C322 C323 H323 120.1 . . ?
C324 C323 C322 119.8(2) . . ?
C324 C323 H323 120.1 . . ?
C323 C324 H324 119.7 . . ?
C323 C324 C325 120.6(2) . . ?
C325 C324 H324 119.7 . . ?
C324 C325 H325 120.0 . . ?
C324 C325 C326 119.9(3) . . ?
C326 C325 H325 120.0 . . ?
C321 C326 C325 120.0(2) . . ?
C321 C326 H326 120.0 . . ?
C325 C326 H326 120.0 . . ?
C332 C331 P2 122.46(16) . . ?
C336 C331 P2 118.02(17) . . ?
C336 C331 C332 119.1(2) . . ?
C331 C332 H332 120.0 . . ?
C333 C332 C331 119.9(2) . . ?
C333 C332 H332 120.0 . . ?
C332 C333 H333 119.7 . . ?
C332 C333 C334 120.6(2) . . ?
C334 C333 H333 119.7 . . ?
C333 C334 H334 120.1 . . ?
C335 C334 C333 119.8(2) . . ?
C335 C334 H334 120.1 . . ?
C334 C335 H335 119.9 . . ?
C334 C335 C336 120.3(2) . . ?
C336 C335 H335 119.9 . . ?
C331 C336 C335 120.3(2) . . ?
C331 C336 H336 119.9 . . ?
C335 C336 H336 119.9 . . ?
C342 C341 P2 121.90(17) . . ?
C342 C341 C346 119.5(2) . . ?
C346 C341 P2 118.50(17) . . ?
C341 C342 H342 120.1 . . ?
C341 C342 C343 119.8(2) . . ?
C343 C342 H342 120.1 . . ?
C342 C343 H343 120.0 . . ?
C344 C343 C342 119.9(3) . . ?
C344 C343 H343 120.0 . . ?
C343 C344 H344 119.8 . . ?
C345 C344 C343 120.4(2) . . ?
C345 C344 H344 119.8 . . ?
C344 C345 H345 120.0 . . ?
C344 C345 C346 120.1(2) . . ?
C346 C345 H345 120.0 . . ?
C341 C346 H346 119.9 . . ?
C345 C346 C341 120.3(2) . . ?
C345 C346 H346 119.9 . . ?
C352 C351 P3 117.24(18) . . ?
C356 C351 P3 123.30(18) . . ?
C356 C351 C352 119.2(2) . . ?
C351 C352 H352 119.9 . . ?
C353 C352 C351 120.2(2) . . ?
C353 C352 H352 119.9 . . ?
C352 C353 H353 120.1 . . ?
C354 C353 C352 119.8(3) . . ?
C354 C353 H353 120.1 . . ?
C353 C354 H354 119.9 . . ?
C355 C354 C353 120.2(2) . . ?
C355 C354 H354 119.9 . . ?
C354 C355 H355 120.1 . . ?
C354 C355 C356 119.8(3) . . ?
C356 C355 H355 120.1 . . ?
C351 C356 H356 119.6 . . ?
C355 C356 C351 120.7(2) . . ?
C355 C356 H356 119.6 . . ?
C362 C361 P3 118.56(18) . . ?
C366 C361 P3 122.02(18) . . ?
C366 C361 C362 119.1(2) . . ?
C361 C362 H362 119.7 . . ?
C363 C362 C361 120.6(3) . . ?
C363 C362 H362 119.7 . . ?
C362 C363 H363 120.1 . . ?
C364 C363 C362 119.7(3) . . ?
C364 C363 H363 120.1 . . ?
C363 C364 H364 119.7 . . ?
C365 C364 C363 120.5(3) . . ?
C365 C364 H364 119.7 . . ?
C364 C365 H365 119.9 . . ?
C364 C365 C366 120.2(3) . . ?
C366 C365 H365 119.9 . . ?
C361 C366 C365 119.9(2) . . ?
C361 C366 H366 120.1 . . ?
C365 C366 H366 120.1 . . ?
C372 C371 P4 119.1(2) . . ?
C372 C371 C376 119.1(2) . . ?
C376 C371 P4 121.84(19) . . ?
C371 C372 H372 120.1 . . ?
C371 C372 C373 119.8(3) . . ?
C373 C372 H372 120.1 . . ?
C372 C373 H373 119.6 . . ?
C374 C373 C372 120.8(3) . . ?
C374 C373 H373 119.6 . . ?
C373 C374 H374 120.0 . . ?
C373 C374 C375 119.9(3) . . ?
C375 C374 H374 120.0 . . ?
C374 C375 H375 120.0 . . ?
C374 C375 C376 120.0(3) . . ?
C376 C375 H375 120.0 . . ?
C371 C376 H376 119.9 . . ?
C375 C376 C371 120.3(3) . . ?
C375 C376 H376 119.9 . . ?
C382 C381 P4 118.43(19) . . ?
C386 C381 P4 122.39(19) . . ?
C386 C381 C382 119.2(2) . . ?
C381 C382 H382 120.0 . . ?
C381 C382 C383 119.9(3) . . ?
C383 C382 H382 120.0 . . ?
C382 C383 H383 119.9 . . ?
C384 C383 C382 120.2(3) . . ?
C384 C383 H383 119.9 . . ?
C383 C384 H384 119.9 . . ?
C385 C384 C383 120.1(3) . . ?
C385 C384 H384 119.9 . . ?
C384 C385 H385 119.9 . . ?
C384 C385 C386 120.3(3) . . ?
C386 C385 H385 119.9 . . ?
C381 C386 H386 119.8 . . ?
C385 C386 C381 120.3(3) . . ?
C385 C386 H386 119.8 . . ?
C21 B1 C11 107.1(2) . . ?
C21 B1 C31 110.14(19) . . ?
C31 B1 C11 111.2(2) . . ?
C41 B1 C11 110.4(2) . . ?
C41 B1 C21 109.8(2) . . ?
C41 B1 C31 108.2(2) . . ?
C12 C11 B1 123.7(3) . . ?
C16 C11 B1 121.6(2) . . ?
C16 C11 C12 114.7(3) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.0(3) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.6(3) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 118.3 . . ?
C15 C16 C11 123.3(3) . . ?
C15 C16 H16 118.3 . . ?
C22 C21 B1 120.6(2) . . ?
C26 C21 B1 124.8(2) . . ?
C26 C21 C22 114.6(2) . . ?
C21 C22 H22 118.0 . . ?
C23 C22 C21 124.0(2) . . ?
C23 C22 H22 118.0 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.6(2) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 118.7 . . ?
C25 C26 C21 122.6(2) . . ?
C25 C26 H26 118.7 . . ?
C32 C31 B1 121.3(2) . . ?
C36 C31 B1 124.0(2) . . ?
C36 C31 C32 114.7(2) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 C31 122.8(3) . . ?
C33 C32 H32 118.6 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.7(3) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 123.4(3) . . ?
C31 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
C42 C41 B1 120.7(3) . . ?
C46 C41 B1 124.2(2) . . ?
C46 C41 C42 115.1(3) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 C41 123.2(3) . . ?
C43 C42 H42 118.4 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.3(3) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(3) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 122.1(3) . . ?
C41 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
C51 B2 C61 107.71(19) . . ?
C51 B2 C71 110.46(19) . . ?
C51 B2 C81 107.97(19) . . ?
C71 B2 C61 110.01(19) . . ?
C71 B2 C81 111.68(19) . . ?
C81 B2 C61 108.90(19) . . ?
C52 C51 B2 122.9(2) . . ?
C56 C51 B2 121.7(2) . . ?
C56 C51 C52 115.3(2) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 C51 122.2(2) . . ?
C53 C52 H52 118.9 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.4(2) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 118.9(2) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.2(2) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 H56 118.5 . . ?
C55 C56 C51 123.0(2) . . ?
C55 C56 H56 118.5 . . ?
C62 C61 B2 121.6(2) . . ?
C62 C61 C66 114.7(2) . . ?
C66 C61 B2 123.5(2) . . ?
C61 C62 H62 118.6 . . ?
C61 C62 C63 122.8(3) . . ?
C63 C62 H62 118.6 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.2(3) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 120.5 . . ?
C65 C64 C63 118.9(2) . . ?
C65 C64 H64 120.5 . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.5(3) . . ?
C66 C65 H65 119.8 . . ?
C61 C66 H66 118.6 . . ?
C65 C66 C61 122.9(3) . . ?
C65 C66 H66 118.6 . . ?
C72 C71 B2 121.3(2) . . ?
C76 C71 B2 124.7(2) . . ?
C76 C71 C72 113.9(2) . . ?
C71 C72 H72 118.3 . . ?
C73 C72 C71 123.4(3) . . ?
C73 C72 H72 118.3 . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.3(3) . . ?
C74 C73 H73 119.8 . . ?
C73 C74 H74 120.8 . . ?
C75 C74 C73 118.3(3) . . ?
C75 C74 H74 120.8 . . ?
C74 C75 H75 119.8 . . ?
C74 C75 C76 120.4(2) . . ?
C76 C75 H75 119.8 . . ?
C71 C76 H76 118.3 . . ?
C75 C76 C71 123.4(2) . . ?
C75 C76 H76 118.3 . . ?
C82 C81 B2 123.1(2) . . ?
C82 C81 C86 114.9(2) . . ?
C86 C81 B2 121.9(2) . . ?
C81 C82 H82 118.5 . . ?
C81 C82 C83 122.9(3) . . ?
C83 C82 H82 118.5 . . ?
C82 C83 H83 119.8 . . ?
C84 C83 C82 120.4(3) . . ?
C84 C83 H83 119.8 . . ?
C83 C84 H84 120.7 . . ?
C85 C84 C83 118.5(3) . . ?
C85 C84 H84 120.7 . . ?
C84 C85 H85 119.5 . . ?
C84 C85 C86 121.0(3) . . ?
C86 C85 H85 119.5 . . ?
C81 C86 H86 118.9 . . ?
C85 C86 C81 122.2(3) . . ?
C85 C86 H86 118.9 . . ?
H11X C11A H11Y 109.5 . . ?
H11X C11A H11Z 109.5 . . ?
H11Y C11A H11Z 109.5 . . ?
C12A C11A H11X 109.5 . . ?
C12A C11A H11Y 109.5 . . ?
C12A C11A H11Z 109.5 . . ?
O1A C12A C11A 114.3(6) . . ?
O1A C12A C13A 115.5(6) . . ?
C13A C12A C11A 129.7(8) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
H11K C11B H11L 109.5 . . ?
H11K C11B H11M 109.5 . . ?
H11L C11B H11M 109.5 . . ?
C12B C11B H11K 109.5 . . ?
C12B C11B H11L 109.5 . . ?
C12B C11B H11M 109.5 . . ?
O1B C12B C11B 113.9(9) . . ?
O1B C12B C13B 113.0(8) . . ?
C11B C12B C13B 132.4(14) . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C21A O2A C23A 120.6(16) . . ?
O2A C21A H21L 106.8 . . ?
O2A C21A H21M 106.8 . . ?
O2A C21A C22A 121.9(12) . . ?
H21L C21A H21M 106.7 . . ?
C22A C21A H21L 106.8 . . ?
C22A C21A H21M 106.8 . . ?
C21A C22A H22X 109.5 . . ?
C21A C22A H22Y 109.5 . . ?
C21A C22A H22Z 109.5 . . ?
H22X C22A H22Y 109.5 . . ?
H22X C22A H22Z 109.5 . . ?
H22Y C22A H22Z 109.5 . . ?
O2A C23A H23A 108.5 . . ?
O2A C23A H23B 108.5 . . ?
O2A C23A C24A 115.2(12) . . ?
H23A C23A H23B 107.5 . . ?
C24A C23A H23A 108.5 . . ?
C24A C23A H23B 108.5 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C21B O2B C23B 122.7(18) . . ?
O2B C21B H21J 107.6 . . ?
O2B C21B H21K 107.6 . . ?
O2B C21B C22B 119.0(12) . . ?
H21J C21B H21K 107.0 . . ?
C22B C21B H21J 107.6 . . ?
C22B C21B H21K 107.6 . . ?
C21B C22B H22R 109.5 . . ?
C21B C22B H22S 109.5 . . ?
C21B C22B H22T 109.5 . . ?
H22R C22B H22S 109.5 . . ?
H22R C22B H22T 109.5 . . ?
H22S C22B H22T 109.5 . . ?
O2B C23B H23C 107.8 . . ?
O2B C23B H23D 107.8 . . ?
O2B C23B C24B 118.0(12) . . ?
H23C C23B H23D 107.1 . . ?
C24B C23B H23C 107.8 . . ?
C24B C23B H23D 107.8 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?

_refine_diff_density_max         0.898
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.066



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mr132-2
_database_code_depnum_ccdc_archive 'CCDC 2164288'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C148 H140 Ag2 B2 N4 O P4'
_chemical_formula_weight         2351.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1495(2)
_cell_length_b                   15.3578(4)
_cell_length_c                   18.6160(5)
_cell_angle_alpha                113.461(3)
_cell_angle_beta                 99.1447(19)
_cell_angle_gamma                97.457(2)
_cell_volume                     3073.60(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    11997
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.80

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             1228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.425
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            23688
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.880
_diffrn_reflns_theta_max         29.088
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14005
_reflns_number_gt                11893
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+2.0974P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14005
_refine_ls_number_parameters     756
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.64689(2) 0.68826(2) 0.26308(2) 0.02769(6) Uani 1 1 d . . . . .
N1 N 0.78155(17) 0.80634(15) 0.43982(12) 0.0277(4) Uani 1 1 d . . . . .
N2 N 0.61783(17) 0.73592(15) 0.43867(12) 0.0273(4) Uani 1 1 d . . . . .
C101 C 0.6836(2) 0.74659(17) 0.38915(14) 0.0260(5) Uani 1 1 d . . . . .
C102 C 0.7775(2) 0.8316(2) 0.51933(15) 0.0351(6) Uani 1 1 d . . . . .
H102 H 0.836492 0.872163 0.565519 0.042 Uiso 1 1 calc R U . . .
C103 C 0.6740(2) 0.7875(2) 0.51848(15) 0.0341(6) Uani 1 1 d . . . . .
H103 H 0.645198 0.791122 0.563909 0.041 Uiso 1 1 calc R U . . .
C104 C 0.8769(2) 0.83929(18) 0.41307(14) 0.0284(5) Uani 1 1 d . . . . .
C105 C 0.8832(2) 0.92499(18) 0.40333(14) 0.0293(5) Uani 1 1 d . . . . .
C106 C 0.9755(2) 0.95357(19) 0.37608(15) 0.0337(6) Uani 1 1 d . . . . .
H106 H 0.981686 1.011837 0.369048 0.040 Uiso 1 1 calc R U . . .
C107 C 1.0587(2) 0.8996(2) 0.35889(16) 0.0365(6) Uani 1 1 d . . . . .
C108 C 1.0490(2) 0.8155(2) 0.36960(18) 0.0428(7) Uani 1 1 d . . . . .
H108 H 1.105645 0.778114 0.357917 0.051 Uiso 1 1 calc R U . . .
C109 C 0.9585(2) 0.7834(2) 0.39710(17) 0.0376(6) Uani 1 1 d . . . . .
C110 C 0.7942(2) 0.9847(2) 0.42080(17) 0.0369(6) Uani 1 1 d . . . . .
H11A H 0.799460 1.029088 0.394953 0.055 Uiso 1 1 calc R U . . .
H11B H 0.806700 1.022306 0.479102 0.055 Uiso 1 1 calc R U . . .
H11C H 0.718354 0.941699 0.399773 0.055 Uiso 1 1 calc R U . . .
C111 C 1.1587(3) 0.9314(2) 0.32926(19) 0.0465(7) Uani 1 1 d . . . . .
H11D H 1.172468 0.874999 0.285510 0.070 Uiso 1 1 calc R U . . .
H11E H 1.226929 0.960181 0.373611 0.070 Uiso 1 1 calc R U . . .
H11F H 1.141536 0.979620 0.309485 0.070 Uiso 1 1 calc R U . . .
C112 C 0.9490(3) 0.6909(3) 0.4081(2) 0.0587(9) Uani 1 1 d . . . . .
H11G H 1.014378 0.661859 0.394449 0.088 Uiso 1 1 calc R U . . .
H11H H 0.878215 0.645220 0.372665 0.088 Uiso 1 1 calc R U . . .
H11I H 0.948130 0.705375 0.464192 0.088 Uiso 1 1 calc R U . . .
C113 C 0.5034(2) 0.67876(18) 0.41141(14) 0.0283(5) Uani 1 1 d . . . . .
C114 C 0.4852(2) 0.5863(2) 0.40865(17) 0.0369(6) Uani 1 1 d . . . . .
C115 C 0.3738(3) 0.5333(2) 0.38303(19) 0.0426(7) Uani 1 1 d . . . . .
H115 H 0.359754 0.469404 0.379857 0.051 Uiso 1 1 calc R U . . .
C116 C 0.2826(2) 0.5703(2) 0.36194(18) 0.0413(6) Uani 1 1 d . . . . .
C117 C 0.3050(2) 0.6627(2) 0.36541(18) 0.0400(6) Uani 1 1 d . . . . .
H117 H 0.242960 0.688664 0.350506 0.048 Uiso 1 1 calc R U . . .
C118 C 0.4145(2) 0.71886(19) 0.38980(16) 0.0327(5) Uani 1 1 d . . . . .
C119 C 0.5838(3) 0.5435(2) 0.4300(2) 0.0581(9) Uani 1 1 d . . . . .
H11J H 0.554545 0.478267 0.424936 0.087 Uiso 1 1 calc R U . . .
H11K H 0.626250 0.584961 0.485479 0.087 Uiso 1 1 calc R U . . .
H11L H 0.634640 0.539453 0.393330 0.087 Uiso 1 1 calc R U . . .
C120 C 0.1622(3) 0.5104(3) 0.3328(3) 0.0609(10) Uani 1 1 d . . . . .
H12A H 0.125276 0.512780 0.283014 0.091 Uiso 1 1 calc R U . . .
H12B H 0.119162 0.536554 0.373977 0.091 Uiso 1 1 calc R U . . .
H12C H 0.164117 0.442871 0.322393 0.091 Uiso 1 1 calc R U . . .
C121 C 0.4354(3) 0.8183(2) 0.3914(2) 0.0422(7) Uani 1 1 d . . . . .
H12D H 0.363781 0.841144 0.390110 0.063 Uiso 1 1 calc R U . . .
H12E H 0.464324 0.815281 0.344406 0.063 Uiso 1 1 calc R U . . .
H12F H 0.491719 0.863251 0.440680 0.063 Uiso 1 1 calc R U . . .
P1 P 0.72503(5) 0.60113(4) 0.14549(3) 0.01982(12) Uani 1 1 d . . . . .
P2 P 0.50720(5) 0.69772(4) 0.15534(3) 0.01955(12) Uani 1 1 d . . . . .
C201 C 0.79956(17) 0.68633(16) 0.11549(13) 0.0206(4) Uani 1 1 d . . . . .
C202 C 0.85719(19) 0.77654(17) 0.17588(15) 0.0269(5) Uani 1 1 d . . . . .
H202 H 0.857901 0.790670 0.230507 0.032 Uiso 1 1 calc R U . . .
C203 C 0.9136(2) 0.84595(18) 0.15692(17) 0.0339(6) Uani 1 1 d . . . . .
H203 H 0.953436 0.907170 0.198651 0.041 Uiso 1 1 calc R U . . .
C204 C 0.9122(2) 0.82667(19) 0.07774(18) 0.0351(6) Uani 1 1 d . . . . .
H204 H 0.951210 0.874433 0.065017 0.042 Uiso 1 1 calc R U . . .
C205 C 0.8544(2) 0.7383(2) 0.01737(16) 0.0335(6) Uani 1 1 d . . . . .
H205 H 0.852842 0.725253 -0.037171 0.040 Uiso 1 1 calc R U . . .
C206 C 0.79814(19) 0.66796(18) 0.03570(15) 0.0268(5) Uani 1 1 d . . . . .
H206 H 0.758450 0.606933 -0.006370 0.032 Uiso 1 1 calc R U . . .
C207 C 0.80882(18) 0.50843(16) 0.13531(14) 0.0243(5) Uani 1 1 d . . . . .
C208 C 0.8808(2) 0.48486(19) 0.08271(16) 0.0332(6) Uani 1 1 d . . . . .
H208 H 0.887787 0.517258 0.049023 0.040 Uiso 1 1 calc R U . . .
C209 C 0.9428(2) 0.4138(2) 0.07934(19) 0.0417(7) Uani 1 1 d . . . . .
H209 H 0.992597 0.398195 0.043690 0.050 Uiso 1 1 calc R U . . .
C210 C 0.9323(3) 0.3661(2) 0.1272(2) 0.0512(8) Uani 1 1 d . . . . .
H210 H 0.974756 0.317569 0.124426 0.061 Uiso 1 1 calc R U . . .
C211 C 0.8608(3) 0.3881(3) 0.1791(2) 0.0584(9) Uani 1 1 d . . . . .
H211 H 0.853180 0.354314 0.211773 0.070 Uiso 1 1 calc R U . . .
C212 C 0.7995(3) 0.4602(2) 0.18375(19) 0.0418(7) Uani 1 1 d . . . . .
H212 H 0.751032 0.476265 0.220330 0.050 Uiso 1 1 calc R U . . .
C213 C 0.35729(18) 0.70071(15) 0.14890(13) 0.0208(4) Uani 1 1 d . . . . .
C214 C 0.2918(2) 0.63787(18) 0.17049(16) 0.0323(5) Uani 1 1 d . . . . .
H214 H 0.326351 0.596308 0.189051 0.039 Uiso 1 1 calc R U . . .
C215 C 0.1765(2) 0.6357(2) 0.16502(18) 0.0406(6) Uani 1 1 d . . . . .
H215 H 0.131848 0.592016 0.179009 0.049 Uiso 1 1 calc R U . . .
C216 C 0.1264(2) 0.6971(2) 0.13920(17) 0.0377(6) Uani 1 1 d . . . . .
H216 H 0.047053 0.695131 0.134881 0.045 Uiso 1 1 calc R U . . .
C217 C 0.1907(2) 0.7608(2) 0.11986(18) 0.0377(6) Uani 1 1 d . . . . .
H217 H 0.156130 0.803842 0.103287 0.045 Uiso 1 1 calc R U . . .
C218 C 0.3059(2) 0.76297(18) 0.12423(15) 0.0289(5) Uani 1 1 d . . . . .
H218 H 0.349921 0.807141 0.110337 0.035 Uiso 1 1 calc R U . . .
C219 C 0.56650(18) 0.80139(16) 0.13991(14) 0.0218(4) Uani 1 1 d . . . . .
C220 C 0.5827(2) 0.79739(18) 0.06652(15) 0.0278(5) Uani 1 1 d . . . . .
H220 H 0.563057 0.737076 0.020034 0.033 Uiso 1 1 calc R U . . .
C221 C 0.6278(2) 0.8822(2) 0.06154(17) 0.0377(6) Uani 1 1 d . . . . .
H221 H 0.640363 0.879723 0.011729 0.045 Uiso 1 1 calc R U . . .
C222 C 0.6544(2) 0.9699(2) 0.12865(19) 0.0416(7) Uani 1 1 d . . . . .
H222 H 0.684081 1.027704 0.124627 0.050 Uiso 1 1 calc R U . . .
C223 C 0.6384(2) 0.97439(19) 0.20118(18) 0.0384(6) Uani 1 1 d . . . . .
H223 H 0.656592 1.035171 0.247137 0.046 Uiso 1 1 calc R U . . .
C224 C 0.5958(2) 0.89036(17) 0.20735(15) 0.0297(5) Uani 1 1 d . . . . .
H224 H 0.586414 0.893372 0.257934 0.036 Uiso 1 1 calc R U . . .
C225 C 0.59790(17) 0.54215(15) 0.06280(12) 0.0182(4) Uani 1 1 d . . . . .
C226 C 0.50518(18) 0.58888(15) 0.06560(13) 0.0181(4) Uani 1 1 d . . . . .
C227 C 0.59108(18) 0.45439(15) -0.00194(13) 0.0200(4) Uani 1 1 d . . . . .
H227 H 0.653566 0.422939 -0.002959 0.024 Uiso 1 1 calc R U . . .
B1 B 0.6987(3) 0.8463(2) 0.78878(19) 0.0323(6) Uani 1 1 d . . . . .
C11 C 0.8098(2) 0.83011(18) 0.74776(17) 0.0342(6) Uani 1 1 d . . . . .
C12 C 0.9138(3) 0.8960(2) 0.7755(2) 0.0438(7) Uani 1 1 d . . . . .
H12 H 0.923073 0.955421 0.821713 0.053 Uiso 1 1 calc R U . . .
C13 C 1.0055(3) 0.8789(2) 0.7387(2) 0.0547(9) Uani 1 1 d . . . . .
H13 H 1.075238 0.925981 0.760572 0.066 Uiso 1 1 calc R U . . .
C14 C 0.9957(3) 0.7955(3) 0.6717(2) 0.0566(9) Uani 1 1 d . . . . .
H14 H 1.057822 0.783532 0.646570 0.068 Uiso 1 1 calc R U . . .
C15 C 0.8922(3) 0.7282(2) 0.6408(2) 0.0526(8) Uani 1 1 d . . . . .
H15 H 0.882921 0.669716 0.593728 0.063 Uiso 1 1 calc R U . . .
C16 C 0.8032(3) 0.7463(2) 0.67846(18) 0.0426(7) Uani 1 1 d . . . . .
H16 H 0.733598 0.699172 0.655949 0.051 Uiso 1 1 calc R U . . .
C21 C 0.7293(2) 0.94044(18) 0.87653(16) 0.0312(5) Uani 1 1 d . . . . .
C22 C 0.8246(2) 0.9535(2) 0.93529(17) 0.0380(6) Uani 1 1 d . . . . .
H22 H 0.872298 0.907676 0.922632 0.046 Uiso 1 1 calc R U . . .
C23 C 0.8531(3) 1.0298(2) 1.01110(18) 0.0436(7) Uani 1 1 d . . . . .
H23 H 0.919968 1.036407 1.048767 0.052 Uiso 1 1 calc R U . . .
C24 C 0.7846(3) 1.0965(2) 1.03210(18) 0.0451(7) Uani 1 1 d . . . . .
H24 H 0.804934 1.150450 1.083418 0.054 Uiso 1 1 calc R U . . .
C25 C 0.6860(3) 1.0834(2) 0.97738(18) 0.0447(7) Uani 1 1 d . . . . .
H25 H 0.635664 1.126588 0.991885 0.054 Uiso 1 1 calc R U . . .
C26 C 0.6604(3) 1.0071(2) 0.90101(17) 0.0374(6) Uani 1 1 d . . . . .
H26 H 0.592780 1.000222 0.863891 0.045 Uiso 1 1 calc R U . . .
C31 C 0.6526(3) 0.75332(19) 0.80677(16) 0.0382(6) Uani 1 1 d . . . . .
C32 C 0.7141(3) 0.6819(2) 0.80609(17) 0.0467(8) Uani 1 1 d . . . . .
H32 H 0.786468 0.685600 0.792935 0.056 Uiso 1 1 calc R U . . .
C33 C 0.6731(4) 0.6062(2) 0.8239(2) 0.0640(11) Uani 1 1 d . . . . .
H33 H 0.717536 0.559244 0.822514 0.077 Uiso 1 1 calc R U . . .
C34 C 0.5699(4) 0.5979(2) 0.8435(2) 0.0674(12) Uani 1 1 d . . . . .
H34 H 0.541652 0.545076 0.854574 0.081 Uiso 1 1 calc R U . . .
C35 C 0.5077(3) 0.6674(3) 0.8468(2) 0.0644(11) Uani 1 1 d . . . . .
H35 H 0.436389 0.663297 0.861408 0.077 Uiso 1 1 calc R U . . .
C36 C 0.5486(3) 0.7445(2) 0.82884(19) 0.0517(8) Uani 1 1 d . . . . .
H36 H 0.504193 0.791844 0.831793 0.062 Uiso 1 1 calc R U . . .
C41 C 0.6018(2) 0.8567(2) 0.72202(16) 0.0331(6) Uani 1 1 d . . . . .
C42 C 0.5102(3) 0.7808(2) 0.66930(18) 0.0447(7) Uani 1 1 d . . . . .
H42 H 0.500514 0.721170 0.674108 0.054 Uiso 1 1 calc R U . . .
C43 C 0.4325(3) 0.7899(3) 0.60973(19) 0.0532(8) Uani 1 1 d . . . . .
H43 H 0.371544 0.736787 0.575003 0.064 Uiso 1 1 calc R U . . .
C44 C 0.4441(3) 0.8750(3) 0.60150(19) 0.0533(9) Uani 1 1 d . . . . .
H44 H 0.390517 0.881851 0.562045 0.064 Uiso 1 1 calc R U . . .
C45 C 0.5345(3) 0.9507(2) 0.65103(18) 0.0465(8) Uani 1 1 d . . . . .
H45 H 0.544321 1.009565 0.644857 0.056 Uiso 1 1 calc R U . . .
C46 C 0.6112(2) 0.9412(2) 0.70991(17) 0.0367(6) Uani 1 1 d . . . . .
H46 H 0.672620 0.994499 0.743392 0.044 Uiso 1 1 calc R U . . .
O1 O -0.0045(8) 0.4867(6) 0.5135(5) 0.0770(16) Uani 0.5 1 d . U P A -1
C1 C 0.1028(13) 0.5500(10) 0.5349(8) 0.083(3) Uani 0.5 1 d . U P A -1
H1A H 0.091668 0.608782 0.527350 0.099 Uiso 0.5 1 calc R U P A -1
H1B H 0.150778 0.517306 0.498612 0.099 Uiso 0.5 1 calc R U P A -1
C2 C 0.1617(10) 0.5788(8) 0.6177(6) 0.080(2) Uani 0.5 1 d . U P A -1
H2A H 0.229247 0.630234 0.632393 0.120 Uiso 0.5 1 calc R U P A -1
H2B H 0.185293 0.522620 0.623130 0.120 Uiso 0.5 1 calc R U P A -1
H2C H 0.110500 0.602847 0.653298 0.120 Uiso 0.5 1 calc R U P A -1
C3 C -0.0750(11) 0.4602(10) 0.4411(9) 0.083(3) Uani 0.5 1 d . U P A -1
H3A H -0.033943 0.428334 0.399211 0.100 Uiso 0.5 1 calc R U P A -1
H3B H -0.089166 0.520161 0.436804 0.100 Uiso 0.5 1 calc R U P A -1
C4 C -0.1846(9) 0.3962(9) 0.4221(9) 0.101(3) Uani 0.5 1 d . U P A -1
H4A H -0.220950 0.373834 0.365087 0.151 Uiso 0.5 1 calc R U P A -1
H4B H -0.233387 0.431306 0.455375 0.151 Uiso 0.5 1 calc R U P A -1
H4C H -0.173583 0.340053 0.432880 0.151 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C101 2.097(2) . yes
Ag1 P1 2.4783(6) . yes
Ag1 P2 2.4777(6) . yes
N1 C101 1.348(3) . ?
N1 C102 1.384(3) . ?
N1 C104 1.442(3) . ?
N2 C101 1.355(3) . ?
N2 C103 1.379(3) . ?
N2 C113 1.437(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.343(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.393(4) . ?
C104 C109 1.385(4) . ?
C105 C106 1.393(4) . ?
C105 C110 1.498(4) . ?
C106 H106 0.9500 . ?
C106 C107 1.386(4) . ?
C107 C108 1.375(4) . ?
C107 C111 1.515(4) . ?
C108 H108 0.9500 . ?
C108 C109 1.398(4) . ?
C109 C112 1.506(4) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 C114 1.387(4) . ?
C113 C118 1.393(4) . ?
C114 C115 1.386(4) . ?
C114 C119 1.513(4) . ?
C115 H115 0.9500 . ?
C115 C116 1.381(4) . ?
C116 C117 1.384(4) . ?
C116 C120 1.510(4) . ?
C117 H117 0.9500 . ?
C117 C118 1.385(4) . ?
C118 C121 1.502(4) . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C119 H11L 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
P1 C201 1.811(2) . ?
P1 C207 1.822(2) . ?
P1 C225 1.829(2) . ?
P2 C213 1.814(2) . ?
P2 C219 1.808(2) . ?
P2 C226 1.827(2) . ?
C201 C202 1.390(3) . ?
C201 C206 1.394(3) . ?
C202 H202 0.9500 . ?
C202 C203 1.385(3) . ?
C203 H203 0.9500 . ?
C203 C204 1.380(4) . ?
C204 H204 0.9500 . ?
C204 C205 1.373(4) . ?
C205 H205 0.9500 . ?
C205 C206 1.388(3) . ?
C206 H206 0.9500 . ?
C207 C208 1.388(3) . ?
C207 C212 1.385(4) . ?
C208 H208 0.9500 . ?
C208 C209 1.392(4) . ?
C209 H209 0.9500 . ?
C209 C210 1.369(5) . ?
C210 H210 0.9500 . ?
C210 C211 1.373(5) . ?
C211 H211 0.9500 . ?
C211 C212 1.396(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.392(3) . ?
C213 C218 1.388(3) . ?
C214 H214 0.9500 . ?
C214 C215 1.382(4) . ?
C215 H215 0.9500 . ?
C215 C216 1.382(4) . ?
C216 H216 0.9500 . ?
C216 C217 1.366(4) . ?
C217 H217 0.9500 . ?
C217 C218 1.384(3) . ?
C218 H218 0.9500 . ?
C219 C220 1.390(3) . ?
C219 C224 1.391(3) . ?
C220 H220 0.9500 . ?
C220 C221 1.391(4) . ?
C221 H221 0.9500 . ?
C221 C222 1.377(4) . ?
C222 H222 0.9500 . ?
C222 C223 1.370(4) . ?
C223 H223 0.9500 . ?
C223 C224 1.382(3) . ?
C224 H224 0.9500 . ?
C225 C226 1.409(3) . ?
C225 C227 1.386(3) . ?
C226 C227 1.394(3) 2_665 ?
C227 H227 0.9500 . ?
B1 C11 1.652(4) . ?
B1 C21 1.638(4) . ?
B1 C31 1.642(4) . ?
B1 C41 1.642(4) . ?
C11 C12 1.390(4) . ?
C11 C16 1.395(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.361(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(4) . ?
C16 H16 0.9500 . ?
C21 C22 1.393(4) . ?
C21 C26 1.389(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(4) . ?
C26 H26 0.9500 . ?
C31 C32 1.402(4) . ?
C31 C36 1.396(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.364(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.406(4) . ?
C36 H36 0.9500 . ?
C41 C42 1.402(4) . ?
C41 C46 1.397(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.402(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.367(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(4) . ?
C46 H46 0.9500 . ?
O1 C1 1.415(18) . ?
O1 C3 1.348(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.451(17) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.449(16) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C101 Ag1 P1 142.31(7) . . yes
C101 Ag1 P2 136.85(7) . . yes
P2 Ag1 P1 80.220(19) . . yes
C101 N1 C102 111.4(2) . . ?
C101 N1 C104 123.4(2) . . ?
C102 N1 C104 125.2(2) . . ?
C101 N2 C103 111.5(2) . . ?
C101 N2 C113 124.2(2) . . ?
C103 N2 C113 124.2(2) . . ?
N1 C101 Ag1 126.23(17) . . ?
N1 C101 N2 104.0(2) . . ?
N2 C101 Ag1 129.80(18) . . ?
N1 C102 H102 126.7 . . ?
C103 C102 N1 106.6(2) . . ?
C103 C102 H102 126.7 . . ?
N2 C103 H103 126.8 . . ?
C102 C103 N2 106.5(2) . . ?
C102 C103 H103 126.8 . . ?
C105 C104 N1 119.2(2) . . ?
C109 C104 N1 118.4(2) . . ?
C109 C104 C105 122.5(2) . . ?
C104 C105 C110 121.9(2) . . ?
C106 C105 C104 117.5(2) . . ?
C106 C105 C110 120.7(2) . . ?
C105 C106 H106 119.0 . . ?
C107 C106 C105 122.0(3) . . ?
C107 C106 H106 119.0 . . ?
C106 C107 C111 121.5(3) . . ?
C108 C107 C106 118.4(2) . . ?
C108 C107 C111 120.1(3) . . ?
C107 C108 H108 118.9 . . ?
C107 C108 C109 122.2(3) . . ?
C109 C108 H108 118.9 . . ?
C104 C109 C108 117.4(3) . . ?
C104 C109 C112 121.1(3) . . ?
C108 C109 C112 121.4(3) . . ?
C105 C110 H11A 109.5 . . ?
C105 C110 H11B 109.5 . . ?
C105 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C107 C111 H11D 109.5 . . ?
C107 C111 H11E 109.5 . . ?
C107 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C109 C112 H11G 109.5 . . ?
C109 C112 H11H 109.5 . . ?
C109 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C114 C113 N2 119.0(2) . . ?
C114 C113 C118 122.3(2) . . ?
C118 C113 N2 118.7(2) . . ?
C113 C114 C119 121.1(3) . . ?
C115 C114 C113 117.7(3) . . ?
C115 C114 C119 121.2(3) . . ?
C114 C115 H115 118.9 . . ?
C116 C115 C114 122.2(3) . . ?
C116 C115 H115 118.9 . . ?
C115 C116 C117 118.1(3) . . ?
C115 C116 C120 121.1(3) . . ?
C117 C116 C120 120.8(3) . . ?
C116 C117 H117 118.8 . . ?
C116 C117 C118 122.4(3) . . ?
C118 C117 H117 118.8 . . ?
C113 C118 C121 121.9(2) . . ?
C117 C118 C113 117.3(2) . . ?
C117 C118 C121 120.8(2) . . ?
C114 C119 H11J 109.5 . . ?
C114 C119 H11K 109.5 . . ?
C114 C119 H11L 109.5 . . ?
H11J C119 H11K 109.5 . . ?
H11J C119 H11L 109.5 . . ?
H11K C119 H11L 109.5 . . ?
C116 C120 H12A 109.5 . . ?
C116 C120 H12B 109.5 . . ?
C116 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C118 C121 H12D 109.5 . . ?
C118 C121 H12E 109.5 . . ?
C118 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C201 P1 Ag1 110.47(7) . . ?
C201 P1 C207 106.56(10) . . ?
C201 P1 C225 101.67(10) . . ?
C207 P1 Ag1 126.39(8) . . ?
C207 P1 C225 105.58(10) . . ?
C225 P1 Ag1 103.32(7) . . ?
C213 P2 Ag1 128.75(8) . . ?
C213 P2 C226 103.26(10) . . ?
C219 P2 Ag1 107.70(7) . . ?
C219 P2 C213 104.49(10) . . ?
C219 P2 C226 107.26(10) . . ?
C226 P2 Ag1 103.87(7) . . ?
C202 C201 P1 117.46(18) . . ?
C202 C201 C206 118.7(2) . . ?
C206 C201 P1 123.79(17) . . ?
C201 C202 H202 119.8 . . ?
C203 C202 C201 120.4(2) . . ?
C203 C202 H202 119.8 . . ?
C202 C203 H203 119.8 . . ?
C204 C203 C202 120.3(2) . . ?
C204 C203 H203 119.8 . . ?
C203 C204 H204 120.1 . . ?
C205 C204 C203 119.9(2) . . ?
C205 C204 H204 120.1 . . ?
C204 C205 H205 119.9 . . ?
C204 C205 C206 120.3(2) . . ?
C206 C205 H205 119.9 . . ?
C201 C206 H206 119.8 . . ?
C205 C206 C201 120.4(2) . . ?
C205 C206 H206 119.8 . . ?
C208 C207 P1 123.69(19) . . ?
C212 C207 P1 117.13(19) . . ?
C212 C207 C208 119.2(2) . . ?
C207 C208 H208 120.0 . . ?
C207 C208 C209 120.0(3) . . ?
C209 C208 H208 120.0 . . ?
C208 C209 H209 119.9 . . ?
C210 C209 C208 120.3(3) . . ?
C210 C209 H209 119.9 . . ?
C209 C210 H210 119.8 . . ?
C209 C210 C211 120.5(3) . . ?
C211 C210 H210 119.8 . . ?
C210 C211 H211 120.2 . . ?
C210 C211 C212 119.7(3) . . ?
C212 C211 H211 120.2 . . ?
C207 C212 C211 120.4(3) . . ?
C207 C212 H212 119.8 . . ?
C211 C212 H212 119.8 . . ?
C214 C213 P2 117.91(18) . . ?
C218 C213 P2 123.08(18) . . ?
C218 C213 C214 119.0(2) . . ?
C213 C214 H214 119.9 . . ?
C215 C214 C213 120.2(2) . . ?
C215 C214 H214 119.9 . . ?
C214 C215 H215 120.0 . . ?
C216 C215 C214 120.0(2) . . ?
C216 C215 H215 120.0 . . ?
C215 C216 H216 119.9 . . ?
C217 C216 C215 120.1(2) . . ?
C217 C216 H216 119.9 . . ?
C216 C217 H217 119.8 . . ?
C216 C217 C218 120.5(3) . . ?
C218 C217 H217 119.8 . . ?
C213 C218 H218 119.9 . . ?
C217 C218 C213 120.1(2) . . ?
C217 C218 H218 119.9 . . ?
C220 C219 P2 124.58(18) . . ?
C220 C219 C224 119.4(2) . . ?
C224 C219 P2 116.00(18) . . ?
C219 C220 H220 120.2 . . ?
C219 C220 C221 119.6(2) . . ?
C221 C220 H220 120.2 . . ?
C220 C221 H221 119.9 . . ?
C222 C221 C220 120.2(2) . . ?
C222 C221 H221 119.9 . . ?
C221 C222 H222 119.7 . . ?
C223 C222 C221 120.6(2) . . ?
C223 C222 H222 119.7 . . ?
C222 C223 H223 120.1 . . ?
C222 C223 C224 119.9(2) . . ?
C224 C223 H223 120.1 . . ?
C219 C224 H224 119.8 . . ?
C223 C224 C219 120.4(2) . . ?
C223 C224 H224 119.8 . . ?
C226 C225 P1 118.17(16) . . ?
C227 C225 P1 122.09(16) . . ?
C227 C225 C226 119.74(19) . . ?
C225 C226 P2 120.02(16) . . ?
C227 C226 P2 121.15(16) 2_665 . ?
C227 C226 C225 118.59(19) 2_665 . ?
C225 C227 C226 121.66(19) . 2_665 ?
C225 C227 H227 119.2 . . ?
C226 C227 H227 119.2 2_665 . ?
C21 B1 C11 112.8(2) . . ?
C21 B1 C31 104.9(2) . . ?
C21 B1 C41 112.6(2) . . ?
C31 B1 C11 110.9(2) . . ?
C31 B1 C41 111.0(2) . . ?
C41 B1 C11 104.8(2) . . ?
C12 C11 B1 125.2(2) . . ?
C12 C11 C16 114.3(3) . . ?
C16 C11 B1 120.5(2) . . ?
C11 C12 H12 118.4 . . ?
C11 C12 C13 123.1(3) . . ?
C13 C12 H12 118.4 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.4(3) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 118.2 . . ?
C15 C16 C11 123.6(3) . . ?
C15 C16 H16 118.2 . . ?
C22 C21 B1 120.4(2) . . ?
C26 C21 B1 124.3(2) . . ?
C26 C21 C22 115.0(3) . . ?
C21 C22 H22 118.4 . . ?
C23 C22 C21 123.1(3) . . ?
C23 C22 H22 118.4 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 122.9(3) . . ?
C21 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C32 C31 B1 124.3(3) . . ?
C36 C31 B1 120.2(3) . . ?
C36 C31 C32 115.4(3) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.3(3) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.1(4) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.7(3) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 121.8(4) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C42 C41 B1 123.5(2) . . ?
C46 C41 B1 121.2(2) . . ?
C46 C41 C42 115.2(3) . . ?
C41 C42 H42 118.8 . . ?
C41 C42 C43 122.4(3) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(3) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.1(3) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 118.6 . . ?
C45 C46 C41 122.8(3) . . ?
C45 C46 H46 118.6 . . ?
C3 O1 C1 120.0(6) . . ?
O1 C1 H1A 109.1 . . ?
O1 C1 H1B 109.1 . . ?
O1 C1 C2 112.4(10) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 H3A 107.8 . . ?
O1 C3 H3B 107.8 . . ?
O1 C3 C4 118.1(13) . . ?
H3A C3 H3B 107.1 . . ?
C4 C3 H3A 107.8 . . ?
C4 C3 H3B 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

_refine_diff_density_max         0.719
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.073



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mr181
_database_code_depnum_ccdc_archive 'CCDC 2164287'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C168 H172 Au2 B2 N10 P4'
_chemical_formula_weight         2870.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.67455(17)
_cell_length_b                   18.2029(2)
_cell_length_c                   32.1344(4)
_cell_angle_alpha                80.1820(10)
_cell_angle_beta                 88.7727(11)
_cell_angle_gamma                82.1319(10)
_cell_volume                     7236.48(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    25623
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      28.29

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             2956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.125
_shelx_estimated_absorpt_T_min   0.532
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            55927
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.855
_diffrn_reflns_theta_max         28.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             30994
_reflns_number_gt                25970
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+3.1549P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30994
_refine_ls_number_parameters     1717
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.79254(2) 0.34591(2) 0.31337(2) 0.02144(5) Uani 0.9717(6) 1 d . U P A 1
Au2 Au 0.6090(2) 0.82254(8) 0.17201(6) 0.0235(2) Uani 0.502(9) 1 d . U P B 1
Au1' Au 0.8511(6) 0.3633(2) 0.30565(13) 0.0279(12) Uani 0.0283(6) 1 d . U P A 2
Au2' Au 0.6336(2) 0.82953(13) 0.16463(9) 0.0265(3) Uani 0.498(9) 1 d . U P B 2
P1 P 0.94092(6) 0.47738(4) 0.28609(3) 0.02411(17) Uani 1 1 d . . . . .
P2 P 0.70120(6) 0.45907(4) 0.32357(2) 0.01856(15) Uani 1 1 d . . . . .
P3 P 0.53249(6) 0.71644(4) 0.21089(2) 0.01858(15) Uani 1 1 d . . . . .
P4 P 0.76769(6) 0.73003(4) 0.17149(2) 0.01853(15) Uani 1 1 d . . . . .
N11 N 0.90829(19) 0.20393(13) 0.28243(8) 0.0227(5) Uani 1 1 d . . . . .
N12 N 0.84142(19) 0.17952(13) 0.34426(8) 0.0226(5) Uani 1 1 d . . . . .
N21 N 0.47635(18) 0.96932(12) 0.12686(7) 0.0174(5) Uani 1 1 d . . . . .
N22 N 0.62794(18) 0.99513(13) 0.14406(7) 0.0204(5) Uani 1 1 d . . . . .
C101 C 0.8546(2) 0.23748(16) 0.31265(9) 0.0223(6) Uani 1 1 d . . . . .
C102 C 0.9287(3) 0.12701(16) 0.29529(10) 0.0285(7) Uani 1 1 d . . . . .
H102 H 0.965751 0.091736 0.279667 0.034 Uiso 1 1 calc R U . . .
C103 C 0.8866(2) 0.11126(17) 0.33377(10) 0.0286(7) Uani 1 1 d . . . . .
H103 H 0.887502 0.062904 0.350593 0.034 Uiso 1 1 calc R U . . .
C104 C 0.9561(2) 0.24277(16) 0.24456(9) 0.0250(7) Uani 1 1 d . . . . .
C105 C 1.0635(2) 0.25096(17) 0.24760(10) 0.0276(7) Uani 1 1 d . . . . .
C106 C 1.1117(3) 0.28205(18) 0.21061(10) 0.0332(8) Uani 1 1 d . . . . .
H106 H 1.184776 0.288533 0.211051 0.040 Uiso 1 1 calc R U . . .
C107 C 1.0553(3) 0.30351(19) 0.17347(11) 0.0372(8) Uani 1 1 d . . . . .
H107 H 1.090011 0.323898 0.148511 0.045 Uiso 1 1 calc R U . . .
C108 C 0.9488(3) 0.29573(18) 0.17208(10) 0.0358(8) Uani 1 1 d . . . . .
H108 H 0.910892 0.311639 0.146210 0.043 Uiso 1 1 calc R U . . .
C109 C 0.8955(3) 0.26486(18) 0.20805(10) 0.0300(7) Uani 1 1 d . . . . .
C110 C 1.1278(3) 0.22897(18) 0.28812(10) 0.0313(7) Uani 1 1 d . . . . .
H110 H 1.079258 0.209617 0.311120 0.038 Uiso 1 1 calc R U . . .
C111 C 1.1698(3) 0.2974(2) 0.30040(13) 0.0513(10) Uani 1 1 d . . . . .
H11A H 1.210796 0.281858 0.326678 0.077 Uiso 1 1 calc R U . . .
H11B H 1.109709 0.335461 0.304504 0.077 Uiso 1 1 calc R U . . .
H11C H 1.215735 0.318554 0.277858 0.077 Uiso 1 1 calc R U . . .
C112 C 1.2191(3) 0.1663(2) 0.28479(13) 0.0506(10) Uani 1 1 d . . . . .
H11D H 1.260862 0.155256 0.310962 0.076 Uiso 1 1 calc R U . . .
H11E H 1.264887 0.182469 0.260967 0.076 Uiso 1 1 calc R U . . .
H11F H 1.190147 0.121056 0.280306 0.076 Uiso 1 1 calc R U . . .
C113 C 0.7781(3) 0.2583(2) 0.20583(11) 0.0414(9) Uani 1 1 d . . . . .
H113 H 0.756551 0.230950 0.233723 0.050 Uiso 1 1 calc R U . . .
C114 C 0.7539(4) 0.2133(2) 0.17158(13) 0.0583(11) Uani 1 1 d . . . . .
H11G H 0.678691 0.205710 0.173159 0.087 Uiso 1 1 calc R U . . .
H11H H 0.798748 0.164268 0.176091 0.087 Uiso 1 1 calc R U . . .
H11I H 0.768695 0.241114 0.143675 0.087 Uiso 1 1 calc R U . . .
C115 C 0.7127(3) 0.3367(2) 0.19829(14) 0.0577(11) Uani 1 1 d . . . . .
H11J H 0.636647 0.331723 0.198590 0.087 Uiso 1 1 calc R U . . .
H11K H 0.731514 0.364235 0.170821 0.087 Uiso 1 1 calc R U . . .
H11L H 0.728118 0.364196 0.220637 0.087 Uiso 1 1 calc R U . . .
C116 C 0.7937(2) 0.18942(16) 0.38494(9) 0.0231(6) Uani 1 1 d . . . . .
C117 C 0.8575(3) 0.20767(17) 0.41529(10) 0.0293(7) Uani 1 1 d . . . . .
C118 C 0.8089(3) 0.21937(18) 0.45345(10) 0.0337(8) Uani 1 1 d . . . . .
H118 H 0.849655 0.232184 0.474960 0.040 Uiso 1 1 calc R U . . .
C119 C 0.7029(3) 0.21267(18) 0.46041(10) 0.0318(7) Uani 1 1 d . . . . .
H119 H 0.670875 0.222338 0.486273 0.038 Uiso 1 1 calc R U . . .
C120 C 0.6427(3) 0.19203(18) 0.43017(10) 0.0305(7) Uani 1 1 d . . . . .
H120 H 0.570373 0.185770 0.435917 0.037 Uiso 1 1 calc R U . . .
C121 C 0.6866(2) 0.18019(16) 0.39122(9) 0.0244(7) Uani 1 1 d . . . . .
C122 C 0.9753(3) 0.2136(2) 0.40843(14) 0.0481(9) Uani 1 1 d . U . . .
H122 H 0.993757 0.206926 0.378777 0.058 Uiso 1 1 calc R U . . .
C123 C 1.0053(4) 0.2868(3) 0.41507(18) 0.0757(13) Uani 1 1 d . U . . .
H12A H 1.080657 0.288471 0.408038 0.114 Uiso 1 1 calc R U . . .
H12B H 0.993568 0.292266 0.444684 0.114 Uiso 1 1 calc R U . . .
H12C H 0.961544 0.327844 0.396861 0.114 Uiso 1 1 calc R U . . .
C124 C 1.0429(4) 0.1512(3) 0.4387(2) 0.0905(15) Uani 1 1 d . U . . .
H12D H 1.118647 0.155046 0.433538 0.136 Uiso 1 1 calc R U . . .
H12E H 1.027793 0.101962 0.433815 0.136 Uiso 1 1 calc R U . . .
H12F H 1.025513 0.156770 0.467922 0.136 Uiso 1 1 calc R U . . .
C125 C 0.6193(3) 0.15623(18) 0.35884(10) 0.0311(7) Uani 1 1 d . . . . .
H125 H 0.662582 0.154158 0.332577 0.037 Uiso 1 1 calc R U . . .
C126 C 0.5188(3) 0.2122(3) 0.34758(13) 0.0578(11) Uani 1 1 d . . . . .
H12G H 0.480258 0.197088 0.324993 0.087 Uiso 1 1 calc R U . . .
H12H H 0.538450 0.262548 0.337972 0.087 Uiso 1 1 calc R U . . .
H12I H 0.473056 0.212876 0.372531 0.087 Uiso 1 1 calc R U . . .
C127 C 0.5903(4) 0.0780(2) 0.37484(13) 0.0537(11) Uani 1 1 d . . . . .
H12J H 0.547012 0.063189 0.353584 0.081 Uiso 1 1 calc R U . . .
H12K H 0.549725 0.078407 0.401126 0.081 Uiso 1 1 calc R U . . .
H12L H 0.655523 0.042068 0.380139 0.081 Uiso 1 1 calc R U . . .
C201 C 0.5696(2) 0.93724(15) 0.14583(9) 0.0198(6) Uani 1 1 d . . . . .
C202 C 0.4767(2) 1.04567(15) 0.11304(9) 0.0217(6) Uani 1 1 d . . . . .
H202 H 0.420785 1.079966 0.098548 0.026 Uiso 1 1 calc R U . . .
C203 C 0.5715(2) 1.06178(16) 0.12413(9) 0.0244(6) Uani 1 1 d . . . . .
H203 H 0.595212 1.109817 0.119217 0.029 Uiso 1 1 calc R U . . .
C204 C 0.3840(2) 0.93302(15) 0.12257(9) 0.0204(6) Uani 1 1 d . . . . .
C205 C 0.3095(2) 0.92959(16) 0.15559(10) 0.0246(6) Uani 1 1 d . . . . .
C206 C 0.2166(2) 0.89997(17) 0.14900(10) 0.0298(7) Uani 1 1 d . . . . .
H206 H 0.163638 0.897678 0.170364 0.036 Uiso 1 1 calc R U . . .
C207 C 0.2001(3) 0.87387(18) 0.11209(11) 0.0322(7) Uani 1 1 d . . . . .
H207 H 0.136382 0.853632 0.108427 0.039 Uiso 1 1 calc R U . . .
C208 C 0.2762(3) 0.87705(17) 0.08027(10) 0.0297(7) Uani 1 1 d . . . . .
H208 H 0.264040 0.858616 0.055096 0.036 Uiso 1 1 calc R U . . .
C209 C 0.3693(2) 0.90673(16) 0.08478(9) 0.0238(6) Uani 1 1 d . . . . .
C210 C 0.3284(3) 0.95556(19) 0.19697(10) 0.0326(8) Uani 1 1 d . . . . .
H210 H 0.406989 0.953897 0.200378 0.039 Uiso 1 1 calc R U . . .
C211 C 0.2880(3) 0.9043(2) 0.23539(11) 0.0474(10) Uani 1 1 d . . . . .
H21A H 0.313537 0.917293 0.261410 0.071 Uiso 1 1 calc R U . . .
H21B H 0.314704 0.851631 0.233960 0.071 Uiso 1 1 calc R U . . .
H21C H 0.209917 0.911220 0.235275 0.071 Uiso 1 1 calc R U . . .
C212 C 0.2771(4) 1.0356(2) 0.19727(13) 0.0715(16) Uani 1 1 d . . . . .
H21D H 0.297580 1.051965 0.223110 0.107 Uiso 1 1 calc R U . . .
H21E H 0.199509 1.037959 0.196280 0.107 Uiso 1 1 calc R U . . .
H21F H 0.301148 1.068670 0.172603 0.107 Uiso 1 1 calc R U . . .
C213 C 0.4561(3) 0.90750(18) 0.05123(10) 0.0306(7) Uani 1 1 d . . . . .
H213 H 0.497975 0.949332 0.053677 0.037 Uiso 1 1 calc R U . . .
C214 C 0.5314(3) 0.8329(2) 0.06034(11) 0.0461(10) Uani 1 1 d . . . . .
H21G H 0.591558 0.834647 0.040677 0.069 Uiso 1 1 calc R U . . .
H21H H 0.492735 0.791334 0.056753 0.069 Uiso 1 1 calc R U . . .
H21I H 0.557957 0.825215 0.089391 0.069 Uiso 1 1 calc R U . . .
C215 C 0.4125(3) 0.9200(2) 0.00629(10) 0.0418(9) Uani 1 1 d . . . . .
H21J H 0.470668 0.927880 -0.013886 0.063 Uiso 1 1 calc R U . . .
H21K H 0.358217 0.964450 0.002027 0.063 Uiso 1 1 calc R U . . .
H21L H 0.380753 0.875813 0.001887 0.063 Uiso 1 1 calc R U . . .
C216 C 0.7314(2) 0.99080(16) 0.16329(10) 0.0242(6) Uani 1 1 d . . . . .
C217 C 0.7352(3) 0.99565(16) 0.20594(10) 0.0281(7) Uani 1 1 d . . . . .
C218 C 0.8357(3) 0.99266(18) 0.22374(11) 0.0360(8) Uani 1 1 d . . . . .
H218 H 0.841630 0.993611 0.253057 0.043 Uiso 1 1 calc R U . . .
C219 C 0.9265(3) 0.98835(19) 0.19920(12) 0.0394(9) Uani 1 1 d . . . . .
H219 H 0.994024 0.987639 0.211659 0.047 Uiso 1 1 calc R U . . .
C220 C 0.9200(3) 0.9851(2) 0.15705(12) 0.0395(9) Uani 1 1 d . . . . .
H220 H 0.983413 0.981864 0.140797 0.047 Uiso 1 1 calc R U . . .
C221 C 0.8223(2) 0.98637(18) 0.13741(11) 0.0307(7) Uani 1 1 d . . . . .
C222 C 0.6352(3) 1.00378(18) 0.23253(10) 0.0315(7) Uani 1 1 d . . . . .
H222 H 0.573599 1.021720 0.212757 0.038 Uiso 1 1 calc R U . . .
C223 C 0.6150(3) 0.9285(2) 0.25849(11) 0.0461(10) Uani 1 1 d . . . . .
H22A H 0.545454 0.934561 0.272314 0.069 Uiso 1 1 calc R U . . .
H22B H 0.670845 0.911567 0.279973 0.069 Uiso 1 1 calc R U . . .
H22C H 0.615894 0.891061 0.239844 0.069 Uiso 1 1 calc R U . . .
C224 C 0.6375(3) 1.0624(2) 0.26170(12) 0.0464(10) Uani 1 1 d . . . . .
H22D H 0.568852 1.069365 0.276103 0.070 Uiso 1 1 calc R U . . .
H22E H 0.650942 1.110413 0.244861 0.070 Uiso 1 1 calc R U . . .
H22F H 0.694316 1.044822 0.282715 0.070 Uiso 1 1 calc R U . . .
C225 C 0.8158(3) 0.9842(2) 0.09046(11) 0.0396(9) Uani 1 1 d . . . . .
H225 H 0.741820 0.976204 0.084052 0.047 Uiso 1 1 calc R U . . .
C226 C 0.8371(4) 1.0581(2) 0.06461(14) 0.0656(13) Uani 1 1 d . . . . .
H22G H 0.831247 1.055907 0.034504 0.098 Uiso 1 1 calc R U . . .
H22H H 0.908916 1.067628 0.070731 0.098 Uiso 1 1 calc R U . . .
H22I H 0.784744 1.098875 0.071828 0.098 Uiso 1 1 calc R U . . .
C227 C 0.8931(3) 0.9192(2) 0.07778(13) 0.0571(11) Uani 1 1 d . . . . .
H22J H 0.879689 0.915118 0.048390 0.086 Uiso 1 1 calc R U . . .
H22K H 0.882369 0.872073 0.096214 0.086 Uiso 1 1 calc R U . . .
H22L H 0.966552 0.928880 0.080631 0.086 Uiso 1 1 calc R U . . .
C301 C 0.9970(2) 0.5256(2) 0.32448(10) 0.0309(7) Uani 1 1 d . . . . .
C302 C 1.0439(3) 0.4811(2) 0.36056(11) 0.0482(10) Uani 1 1 d . . . . .
H302 H 1.046782 0.427960 0.364518 0.058 Uiso 1 1 calc R U . . .
C303 C 1.0871(3) 0.5152(3) 0.39120(12) 0.0678(15) Uani 1 1 d . . . . .
H303 H 1.120100 0.484787 0.415679 0.081 Uiso 1 1 calc R U . . .
C304 C 1.0821(3) 0.5909(3) 0.38610(15) 0.0675(15) Uani 1 1 d . . . . .
H304 H 1.111027 0.613290 0.407112 0.081 Uiso 1 1 calc R U . . .
C305 C 1.0356(3) 0.6352(3) 0.35093(14) 0.0565(12) Uani 1 1 d . . . . .
H305 H 1.032263 0.688347 0.347582 0.068 Uiso 1 1 calc R U . . .
C306 C 0.9932(3) 0.6029(2) 0.31994(12) 0.0400(9) Uani 1 1 d . . . . .
H306 H 0.961395 0.634088 0.295467 0.048 Uiso 1 1 calc R U . . .
C307 C 1.0298(2) 0.49110(16) 0.24057(10) 0.0247(7) Uani 1 1 d . . . . .
C308 C 1.1264(3) 0.51866(18) 0.24118(11) 0.0335(8) Uani 1 1 d . . . . .
H308 H 1.150791 0.530712 0.266614 0.040 Uiso 1 1 calc R U . . .
C309 C 1.1876(3) 0.5287(2) 0.20480(13) 0.0442(9) Uani 1 1 d . . . . .
H309 H 1.254278 0.546768 0.205567 0.053 Uiso 1 1 calc R U . . .
C310 C 1.1518(3) 0.51266(19) 0.16757(12) 0.0419(9) Uani 1 1 d . . . . .
H310 H 1.192498 0.521346 0.142469 0.050 Uiso 1 1 calc R U . . .
C311 C 1.0575(3) 0.48412(19) 0.16693(11) 0.0395(9) Uani 1 1 d . . . . .
H311 H 1.033053 0.472618 0.141362 0.047 Uiso 1 1 calc R U . . .
C312 C 0.9978(3) 0.47198(18) 0.20335(11) 0.0334(8) Uani 1 1 d . . . . .
H312 H 0.933970 0.450227 0.202832 0.040 Uiso 1 1 calc R U . . .
C313 C 0.7423(2) 0.48047(16) 0.37327(9) 0.0228(6) Uani 1 1 d . . . . .
C314 C 0.7513(3) 0.42270(19) 0.40802(10) 0.0329(8) Uani 1 1 d . . . . .
H314 H 0.735533 0.374314 0.405059 0.039 Uiso 1 1 calc R U . . .
C315 C 0.7833(3) 0.4353(2) 0.44697(11) 0.0447(9) Uani 1 1 d . . . . .
H315 H 0.787597 0.396088 0.470796 0.054 Uiso 1 1 calc R U . . .
C316 C 0.8087(3) 0.5054(2) 0.45078(12) 0.0468(10) Uani 1 1 d . . . . .
H316 H 0.831611 0.514189 0.477243 0.056 Uiso 1 1 calc R U . . .
C317 C 0.8011(3) 0.5625(2) 0.41639(12) 0.0395(9) Uani 1 1 d . . . . .
H317 H 0.819620 0.610220 0.419214 0.047 Uiso 1 1 calc R U . . .
C318 C 0.7666(2) 0.55094(17) 0.37780(10) 0.0280(7) Uani 1 1 d . . . . .
H318 H 0.759592 0.591014 0.354421 0.034 Uiso 1 1 calc R U . . .
C319 C 0.5577(2) 0.46208(15) 0.32652(9) 0.0202(6) Uani 1 1 d . . . . .
C320 C 0.5080(3) 0.42128(18) 0.30166(11) 0.0323(7) Uani 1 1 d . . . . .
H320 H 0.549272 0.392877 0.283369 0.039 Uiso 1 1 calc R U . . .
C321 C 0.3989(3) 0.4220(2) 0.30353(12) 0.0421(9) Uani 1 1 d . . . . .
H321 H 0.365275 0.394299 0.286389 0.050 Uiso 1 1 calc R U . . .
C322 C 0.3385(3) 0.4628(2) 0.33020(11) 0.0385(8) Uani 1 1 d . . . . .
H322 H 0.263724 0.462087 0.331895 0.046 Uiso 1 1 calc R U . . .
C323 C 0.3866(3) 0.50475(19) 0.35446(10) 0.0344(8) Uani 1 1 d . . . . .
H323 H 0.344597 0.533492 0.372399 0.041 Uiso 1 1 calc R U . . .
C324 C 0.4956(2) 0.50493(18) 0.35266(10) 0.0288(7) Uani 1 1 d . . . . .
H324 H 0.528446 0.534133 0.369152 0.035 Uiso 1 1 calc R U . . .
C325 C 0.4771(2) 0.66582(16) 0.17423(9) 0.0216(6) Uani 1 1 d . . . . .
C326 C 0.5072(3) 0.58916(17) 0.17340(10) 0.0303(7) Uani 1 1 d . . . . .
H326 H 0.561344 0.561171 0.191891 0.036 Uiso 1 1 calc R U . . .
C327 C 0.4582(3) 0.5542(2) 0.14573(11) 0.0372(8) Uani 1 1 d . . . . .
H327 H 0.479015 0.502190 0.145296 0.045 Uiso 1 1 calc R U . . .
C328 C 0.3796(3) 0.5939(2) 0.11879(10) 0.0370(8) Uani 1 1 d . . . . .
H328 H 0.346782 0.569329 0.099756 0.044 Uiso 1 1 calc R U . . .
C329 C 0.3483(3) 0.6697(2) 0.11937(10) 0.0361(8) Uani 1 1 d . . . . .
H329 H 0.292987 0.697059 0.101189 0.043 Uiso 1 1 calc R U . . .
C330 C 0.3981(2) 0.70542(18) 0.14669(9) 0.0268(7) Uani 1 1 d . . . . .
H330 H 0.377998 0.757688 0.146556 0.032 Uiso 1 1 calc R U . . .
C331 C 0.4398(2) 0.71070(16) 0.25520(9) 0.0208(6) Uani 1 1 d . . . . .
C332 C 0.4620(2) 0.74488(17) 0.28914(10) 0.0280(7) Uani 1 1 d . . . . .
H332 H 0.521640 0.771568 0.287960 0.034 Uiso 1 1 calc R U . . .
C333 C 0.3973(3) 0.74007(19) 0.32456(11) 0.0352(8) Uani 1 1 d . . . . .
H333 H 0.413269 0.762805 0.347765 0.042 Uiso 1 1 calc R U . . .
C334 C 0.3102(3) 0.70236(19) 0.32607(10) 0.0340(8) Uani 1 1 d . . . . .
H334 H 0.266187 0.698720 0.350453 0.041 Uiso 1 1 calc R U . . .
C335 C 0.2862(3) 0.66973(19) 0.29227(11) 0.0337(8) Uani 1 1 d . . . . .
H335 H 0.224813 0.644837 0.293173 0.040 Uiso 1 1 calc R U . . .
C336 C 0.3516(2) 0.67325(17) 0.25700(10) 0.0271(7) Uani 1 1 d . . . . .
H336 H 0.335766 0.649865 0.234044 0.032 Uiso 1 1 calc R U . . .
C337 C 0.7849(2) 0.67990(16) 0.12688(9) 0.0226(6) Uani 1 1 d . . . . .
C338 C 0.8030(3) 0.60226(18) 0.13151(11) 0.0350(8) Uani 1 1 d . . . . .
H338 H 0.803326 0.572948 0.158972 0.042 Uiso 1 1 calc R U . . .
C339 C 0.8208(3) 0.5666(2) 0.09672(11) 0.0415(9) Uani 1 1 d . . . . .
H339 H 0.834454 0.513205 0.100471 0.050 Uiso 1 1 calc R U . . .
C340 C 0.8187(3) 0.6083(2) 0.05674(11) 0.0398(9) Uani 1 1 d . . . . .
H340 H 0.830052 0.584054 0.032792 0.048 Uiso 1 1 calc R U . . .
C341 C 0.8000(3) 0.6858(2) 0.05171(11) 0.0421(9) Uani 1 1 d . . . . .
H341 H 0.798993 0.714917 0.024166 0.050 Uiso 1 1 calc R U . . .
C342 C 0.7827(3) 0.72152(19) 0.08640(10) 0.0323(7) Uani 1 1 d . . . . .
H342 H 0.769276 0.774882 0.082513 0.039 Uiso 1 1 calc R U . . .
C343 C 0.8990(2) 0.74967(15) 0.18361(9) 0.0215(6) Uani 1 1 d . . . . .
C344 C 0.9062(3) 0.79046(18) 0.21609(11) 0.0319(7) Uani 1 1 d . . . . .
H344 H 0.843082 0.813018 0.227868 0.038 Uiso 1 1 calc R U . . .
C345 C 1.0041(3) 0.7985(2) 0.23136(12) 0.0406(9) Uani 1 1 d . . . . .
H345 H 1.008451 0.825894 0.253772 0.049 Uiso 1 1 calc R U . . .
C346 C 1.0958(3) 0.7663(2) 0.21384(13) 0.0443(9) Uani 1 1 d . . . . .
H346 H 1.163386 0.770860 0.224635 0.053 Uiso 1 1 calc R U . . .
C347 C 1.0899(3) 0.7280(2) 0.18104(13) 0.0446(10) Uani 1 1 d . . . . .
H347 H 1.153566 0.707299 0.168748 0.054 Uiso 1 1 calc R U . . .
C348 C 0.9921(3) 0.71900(18) 0.16554(11) 0.0323(8) Uani 1 1 d . . . . .
H348 H 0.988490 0.692196 0.142809 0.039 Uiso 1 1 calc R U . . .
C349 C 0.8246(2) 0.54646(15) 0.26616(9) 0.0194(6) Uani 1 1 d . . . . .
C350 C 0.7225(2) 0.53933(15) 0.28293(9) 0.0181(6) Uani 1 1 d . . . . .
C351 C 0.6356(2) 0.59191(15) 0.26688(9) 0.0195(6) Uani 1 1 d . . . . .
H351 H 0.567224 0.587799 0.279011 0.023 Uiso 1 1 calc R U . . .
C352 C 0.6472(2) 0.65018(15) 0.23348(9) 0.0176(6) Uani 1 1 d . . . . .
C353 C 0.7485(2) 0.65658(14) 0.21654(8) 0.0169(6) Uani 1 1 d . . . . .
C354 C 0.8351(2) 0.60578(15) 0.23358(9) 0.0195(6) Uani 1 1 d . . . . .
H354 H 0.904086 0.611918 0.222502 0.023 Uiso 1 1 calc R U . . .
B1 B 0.4662(3) 0.1832(2) 0.57523(11) 0.0259(8) Uani 1 1 d . . . . .
C11A C 0.5140(2) 0.26444(17) 0.56661(9) 0.0246(7) Uani 1 1 d . . . . .
C12A C 0.4471(3) 0.33393(17) 0.55959(10) 0.0290(7) Uani 1 1 d . . . . .
H12M H 0.372231 0.333494 0.561467 0.035 Uiso 1 1 calc R U . . .
C13A C 0.4847(3) 0.40279(19) 0.55011(11) 0.0358(8) Uani 1 1 d . . . . .
H13A H 0.436098 0.448034 0.545698 0.043 Uiso 1 1 calc R U . . .
C14A C 0.5929(3) 0.40553(19) 0.54707(11) 0.0379(8) Uani 1 1 d . . . . .
H14A H 0.619337 0.452538 0.540522 0.045 Uiso 1 1 calc R U . . .
C15A C 0.6623(3) 0.33939(19) 0.55363(10) 0.0316(7) Uani 1 1 d . . . . .
H15A H 0.736860 0.340706 0.551447 0.038 Uiso 1 1 calc R U . . .
C16A C 0.6233(2) 0.27062(17) 0.56347(9) 0.0263(7) Uani 1 1 d . . . . .
H16A H 0.672814 0.225875 0.568261 0.032 Uiso 1 1 calc R U . . .
C21A C 0.4257(2) 0.16519(17) 0.52997(10) 0.0277(7) Uani 1 1 d . . . . .
C22A C 0.3826(3) 0.22096(19) 0.49784(10) 0.0331(8) Uani 1 1 d . . . . .
H22M H 0.378939 0.271849 0.501685 0.040 Uiso 1 1 calc R U . . .
C23A C 0.3444(3) 0.2066(2) 0.46015(11) 0.0387(8) Uani 1 1 d . . . . .
H23A H 0.314598 0.247133 0.439281 0.046 Uiso 1 1 calc R U . . .
C24A C 0.3497(3) 0.1339(2) 0.45312(12) 0.0403(9) Uani 1 1 d . . . . .
H24A H 0.324479 0.123623 0.427382 0.048 Uiso 1 1 calc R U . . .
C25A C 0.3920(3) 0.0767(2) 0.48377(13) 0.0490(10) Uani 1 1 d . . . . .
H25A H 0.396606 0.026091 0.479286 0.059 Uiso 1 1 calc R U . . .
C26A C 0.4284(3) 0.0920(2) 0.52169(12) 0.0410(9) Uani 1 1 d . . . . .
H26A H 0.456227 0.051008 0.542703 0.049 Uiso 1 1 calc R U . . .
C31A C 0.3620(2) 0.18616(17) 0.60753(10) 0.0291(7) Uani 1 1 d . . . . .
C32A C 0.2905(3) 0.1340(2) 0.60943(12) 0.0416(9) Uani 1 1 d . . . . .
H32A H 0.301770 0.097462 0.591333 0.050 Uiso 1 1 calc R U . . .
C33A C 0.2034(3) 0.1327(2) 0.63648(13) 0.0498(10) Uani 1 1 d . . . . .
H33A H 0.157131 0.095758 0.636579 0.060 Uiso 1 1 calc R U . . .
C34A C 0.1841(3) 0.1846(2) 0.66306(12) 0.0450(9) Uani 1 1 d . . . . .
H34A H 0.124030 0.184499 0.681233 0.054 Uiso 1 1 calc R U . . .
C35A C 0.2530(3) 0.23673(19) 0.66298(11) 0.0371(8) Uani 1 1 d . . . . .
H35A H 0.241311 0.272346 0.681603 0.044 Uiso 1 1 calc R U . . .
C36A C 0.3406(3) 0.23757(18) 0.63552(10) 0.0309(7) Uani 1 1 d . . . . .
H36A H 0.387043 0.274240 0.635903 0.037 Uiso 1 1 calc R U . . .
C41A C 0.5588(2) 0.11519(16) 0.59602(10) 0.0255(7) Uani 1 1 d . . . . .
C42A C 0.6437(3) 0.08725(17) 0.57151(10) 0.0304(7) Uani 1 1 d . . . . .
H42A H 0.645779 0.107621 0.542295 0.036 Uiso 1 1 calc R U . . .
C43A C 0.7243(3) 0.03126(19) 0.58828(11) 0.0346(8) Uani 1 1 d . . . . .
H43A H 0.780462 0.014592 0.570628 0.042 Uiso 1 1 calc R U . . .
C44A C 0.7234(3) -0.00043(19) 0.63059(11) 0.0367(8) Uani 1 1 d . . . . .
H44A H 0.778126 -0.039067 0.642142 0.044 Uiso 1 1 calc R U . . .
C45A C 0.6414(3) 0.02512(19) 0.65571(11) 0.0361(8) Uani 1 1 d . . . . .
H45A H 0.639647 0.004039 0.684830 0.043 Uiso 1 1 calc R U . . .
C46A C 0.5614(3) 0.08173(17) 0.63847(10) 0.0298(7) Uani 1 1 d . . . . .
H46A H 0.505982 0.098319 0.656466 0.036 Uiso 1 1 calc R U . . .
B2 B 0.3328(3) 0.29727(18) 0.08317(11) 0.0218(7) Uani 1 1 d . . . . .
C11B C 0.3618(2) 0.29343(16) 0.13323(9) 0.0216(6) Uani 1 1 d . . . . .
C12B C 0.3592(2) 0.35715(17) 0.15252(10) 0.0263(7) Uani 1 1 d . . . . .
H12N H 0.333992 0.404994 0.136538 0.032 Uiso 1 1 calc R U . . .
C13B C 0.3915(3) 0.35365(19) 0.19379(10) 0.0328(8) Uani 1 1 d . . . . .
H13B H 0.388548 0.398649 0.205273 0.039 Uiso 1 1 calc R U . . .
C14B C 0.4279(3) 0.28562(19) 0.21831(10) 0.0335(8) Uani 1 1 d . . . . .
H14B H 0.450462 0.283216 0.246575 0.040 Uiso 1 1 calc R U . . .
C15B C 0.4311(3) 0.22085(19) 0.20099(10) 0.0328(8) Uani 1 1 d . . . . .
H15B H 0.455597 0.173267 0.217406 0.039 Uiso 1 1 calc R U . . .
C16B C 0.3983(2) 0.22548(17) 0.15953(10) 0.0280(7) Uani 1 1 d . . . . .
H16B H 0.400890 0.180137 0.148420 0.034 Uiso 1 1 calc R U . . .
C21B C 0.4436(2) 0.30001(16) 0.05513(9) 0.0242(7) Uani 1 1 d . . . . .
C22B C 0.5444(2) 0.26758(16) 0.07191(10) 0.0270(7) Uani 1 1 d . . . . .
H22N H 0.550351 0.247468 0.101176 0.032 Uiso 1 1 calc R U . . .
C23B C 0.6357(3) 0.26408(18) 0.04685(12) 0.0364(8) Uani 1 1 d . . . . .
H23B H 0.702050 0.240787 0.059127 0.044 Uiso 1 1 calc R U . . .
C24B C 0.6303(3) 0.29417(19) 0.00441(12) 0.0392(9) Uani 1 1 d . . . . .
H24B H 0.692479 0.291798 -0.012628 0.047 Uiso 1 1 calc R U . . .
C25B C 0.5332(3) 0.3278(2) -0.01293(11) 0.0379(8) Uani 1 1 d . . . . .
H25B H 0.528028 0.349770 -0.041958 0.045 Uiso 1 1 calc R U . . .
C26B C 0.4430(3) 0.32919(18) 0.01251(10) 0.0305(7) Uani 1 1 d . . . . .
H26B H 0.376786 0.351628 -0.000226 0.037 Uiso 1 1 calc R U . . .
C31B C 0.2488(2) 0.37419(16) 0.06664(9) 0.0212(6) Uani 1 1 d . . . . .
C32B C 0.2830(3) 0.44500(17) 0.05533(9) 0.0268(7) Uani 1 1 d . . . . .
H32B H 0.357161 0.448135 0.055818 0.032 Uiso 1 1 calc R U . . .
C33B C 0.2131(3) 0.51079(17) 0.04346(10) 0.0306(7) Uani 1 1 d . . . . .
H33B H 0.240009 0.557505 0.036069 0.037 Uiso 1 1 calc R U . . .
C34B C 0.1051(3) 0.50849(18) 0.04236(10) 0.0301(7) Uani 1 1 d . . . . .
H34B H 0.057031 0.553343 0.034345 0.036 Uiso 1 1 calc R U . . .
C35B C 0.0675(3) 0.43985(18) 0.05311(10) 0.0294(7) Uani 1 1 d . . . . .
H35B H -0.006849 0.437372 0.052430 0.035 Uiso 1 1 calc R U . . .
C36B C 0.1385(2) 0.37440(17) 0.06493(9) 0.0233(6) Uani 1 1 d . . . . .
H36B H 0.110890 0.327928 0.072136 0.028 Uiso 1 1 calc R U . . .
C41B C 0.2812(2) 0.22215(16) 0.07609(9) 0.0240(6) Uani 1 1 d . . . . .
C42B C 0.3052(3) 0.18561(17) 0.04142(10) 0.0283(7) Uani 1 1 d . . . . .
H42B H 0.355741 0.204076 0.021475 0.034 Uiso 1 1 calc R U . . .
C43B C 0.2589(3) 0.12370(18) 0.03466(11) 0.0354(8) Uani 1 1 d . . . . .
H43B H 0.277756 0.101430 0.010404 0.043 Uiso 1 1 calc R U . . .
C44B C 0.1859(3) 0.09442(19) 0.06279(12) 0.0396(9) Uani 1 1 d . . . . .
H44B H 0.154300 0.051963 0.058375 0.048 Uiso 1 1 calc R U . . .
C45B C 0.1597(3) 0.12834(19) 0.09767(12) 0.0422(9) Uani 1 1 d . . . . .
H45B H 0.109027 0.109289 0.117383 0.051 Uiso 1 1 calc R U . . .
C46B C 0.2069(3) 0.19013(17) 0.10414(11) 0.0320(7) Uani 1 1 d . . . . .
H46B H 0.188031 0.211652 0.128648 0.038 Uiso 1 1 calc R U . . .
N1 N 0.2827(3) 0.41362(19) 0.45663(11) 0.0562(9) Uani 1 1 d . . . . .
C11 C 0.3717(4) 0.3978(2) 0.45085(12) 0.0441(9) Uani 1 1 d . . . . .
C12 C 0.4861(3) 0.3773(2) 0.44475(13) 0.0508(10) Uani 1 1 d . . . . .
H12O H 0.497540 0.352462 0.419947 0.076 Uiso 1 1 calc R U . . .
H12P H 0.516201 0.342930 0.469784 0.076 Uiso 1 1 calc R U . . .
H12Q H 0.521117 0.422777 0.440426 0.076 Uiso 1 1 calc R U . . .
N2 N 1.0358(3) -0.0489(2) 0.30266(13) 0.0642(10) Uani 1 1 d . . . . .
C21 C 1.0766(3) -0.0910(2) 0.32925(14) 0.0432(9) Uani 1 1 d . . . . .
C22 C 1.1272(4) -0.1455(2) 0.36367(15) 0.0625(12) Uani 1 1 d . . . . .
H22O H 1.204765 -0.149470 0.360408 0.094 Uiso 1 1 calc R U . . .
H22P H 1.104297 -0.194619 0.363281 0.094 Uiso 1 1 calc R U . . .
H22Q H 1.106923 -0.129139 0.390595 0.094 Uiso 1 1 calc R U . . .
N3 N 0.8026(3) 0.38240(19) 0.07501(12) 0.0548(9) Uani 1 1 d . . . . .
C31 C 0.7206(3) 0.4154(2) 0.06624(12) 0.0421(9) Uani 1 1 d . . . . .
C32 C 0.6169(3) 0.4579(2) 0.05492(13) 0.0512(10) Uani 1 1 d . . . . .
H32C H 0.566684 0.423374 0.050740 0.077 Uiso 1 1 calc R U . . .
H32D H 0.622772 0.493665 0.028748 0.077 Uiso 1 1 calc R U . . .
H32E H 0.591141 0.485455 0.077643 0.077 Uiso 1 1 calc R U . . .
N4 N 0.1029(3) 0.7484(3) 0.05537(17) 0.0989(16) Uani 1 1 d . U . . .
C41 C 0.0705(3) 0.7457(3) 0.02337(16) 0.0613(12) Uani 1 1 d . U . . .
C42 C 0.0310(4) 0.7417(3) -0.01745(15) 0.0656(12) Uani 1 1 d . U . . .
H42C H 0.007227 0.692572 -0.016952 0.098 Uiso 1 1 calc R U . . .
H42D H 0.087820 0.748267 -0.038391 0.098 Uiso 1 1 calc R U . . .
H42E H -0.028970 0.781579 -0.024966 0.098 Uiso 1 1 calc R U . . .
N5 N -0.0625(4) 0.2765(3) 0.54449(17) 0.1125(18) Uani 1 1 d . U . . .
C51 C 0.0256(4) 0.2732(3) 0.53947(17) 0.0758(14) Uani 1 1 d . U . . .
C52 C 0.1378(3) 0.2662(3) 0.53202(18) 0.0793(15) Uani 1 1 d . U . . .
H52A H 0.175425 0.262422 0.558794 0.119 Uiso 1 1 calc R U . . .
H52B H 0.154794 0.310429 0.512440 0.119 Uiso 1 1 calc R U . . .
H52C H 0.160220 0.220799 0.519737 0.119 Uiso 1 1 calc R U . . .
N6 N 0.0369(5) 0.0379(3) 0.5724(2) 0.1225(19) Uani 1 1 d . U . . .
C61 C 0.0989(5) 0.0197(3) 0.55008(18) 0.0768(15) Uani 1 1 d . U . . .
C62 C 0.1757(5) -0.0094(3) 0.52442(19) 0.0995(19) Uani 1 1 d . U . . .
H62A H 0.212669 0.031200 0.509421 0.149 Uiso 1 1 calc R U . . .
H62B H 0.142333 -0.033133 0.503898 0.149 Uiso 1 1 calc R U . . .
H62C H 0.227018 -0.046939 0.541600 0.149 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P2 2.2918(7) . yes
Au1 C101 2.026(3) . yes
Au2 P3 2.423(2) . yes
Au2 P4 2.442(2) . yes
Au2 C201 2.109(3) . yes
Au1' P1 2.485(6) . yes
Au1' P2 2.523(6) . yes
Au1' C101 2.258(5) . yes
Au2' P3 2.773(4) . yes
Au2' P4 2.2921(16) . yes
Au2' C201 2.012(3) . yes
P1 C301 1.836(3) . ?
P1 C307 1.831(3) . ?
P1 C349 1.850(3) . ?
P2 C313 1.810(3) . ?
P2 C319 1.813(3) . ?
P2 C350 1.832(3) . ?
P3 C325 1.820(3) . ?
P3 C331 1.824(3) . ?
P3 C352 1.834(3) . ?
P4 C337 1.820(3) . ?
P4 C343 1.814(3) . ?
P4 C353 1.832(3) . ?
N11 C101 1.356(3) . ?
N11 C102 1.381(4) . ?
N11 C104 1.463(4) . ?
N12 C101 1.359(4) . ?
N12 C103 1.388(4) . ?
N12 C116 1.457(3) . ?
N21 C201 1.353(3) . ?
N21 C202 1.386(4) . ?
N21 C204 1.441(3) . ?
N22 C201 1.361(4) . ?
N22 C203 1.382(4) . ?
N22 C216 1.449(4) . ?
C102 H102 0.9500 . ?
C102 C103 1.337(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.397(4) . ?
C104 C109 1.386(4) . ?
C105 C106 1.393(4) . ?
C105 C110 1.516(5) . ?
C106 H106 0.9500 . ?
C106 C107 1.375(5) . ?
C107 H107 0.9500 . ?
C107 C108 1.379(5) . ?
C108 H108 0.9500 . ?
C108 C109 1.399(4) . ?
C109 C113 1.514(5) . ?
C110 H110 1.0000 . ?
C110 C111 1.532(5) . ?
C110 C112 1.525(4) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H113 1.0000 . ?
C113 C114 1.539(5) . ?
C113 C115 1.533(5) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C116 C117 1.391(4) . ?
C116 C121 1.397(4) . ?
C117 C118 1.396(4) . ?
C117 C122 1.520(5) . ?
C118 H118 0.9500 . ?
C118 C119 1.375(5) . ?
C119 H119 0.9500 . ?
C119 C120 1.379(5) . ?
C120 H120 0.9500 . ?
C120 C121 1.397(4) . ?
C121 C125 1.515(4) . ?
C122 H122 1.0000 . ?
C122 C123 1.483(6) . ?
C122 C124 1.537(6) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H125 1.0000 . ?
C125 C126 1.527(5) . ?
C125 C127 1.520(5) . ?
C126 H12G 0.9800 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C127 H12J 0.9800 . ?
C127 H12K 0.9800 . ?
C127 H12L 0.9800 . ?
C202 H202 0.9500 . ?
C202 C203 1.345(4) . ?
C203 H203 0.9500 . ?
C204 C205 1.404(4) . ?
C204 C209 1.403(4) . ?
C205 C206 1.394(4) . ?
C205 C210 1.519(4) . ?
C206 H206 0.9500 . ?
C206 C207 1.381(4) . ?
C207 H207 0.9500 . ?
C207 C208 1.389(4) . ?
C208 H208 0.9500 . ?
C208 C209 1.384(4) . ?
C209 C213 1.524(4) . ?
C210 H210 1.0000 . ?
C210 C211 1.539(5) . ?
C210 C212 1.513(5) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C213 H213 1.0000 . ?
C213 C214 1.537(5) . ?
C213 C215 1.526(5) . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C215 H21J 0.9800 . ?
C215 H21K 0.9800 . ?
C215 H21L 0.9800 . ?
C216 C217 1.391(4) . ?
C216 C221 1.408(4) . ?
C217 C218 1.398(4) . ?
C217 C222 1.518(4) . ?
C218 H218 0.9500 . ?
C218 C219 1.382(5) . ?
C219 H219 0.9500 . ?
C219 C220 1.371(5) . ?
C220 H220 0.9500 . ?
C220 C221 1.397(4) . ?
C221 C225 1.520(5) . ?
C222 H222 1.0000 . ?
C222 C223 1.528(5) . ?
C222 C224 1.540(4) . ?
C223 H22A 0.9800 . ?
C223 H22B 0.9800 . ?
C223 H22C 0.9800 . ?
C224 H22D 0.9800 . ?
C224 H22E 0.9800 . ?
C224 H22F 0.9800 . ?
C225 H225 1.0000 . ?
C225 C226 1.510(5) . ?
C225 C227 1.535(5) . ?
C226 H22G 0.9800 . ?
C226 H22H 0.9800 . ?
C226 H22I 0.9800 . ?
C227 H22J 0.9800 . ?
C227 H22K 0.9800 . ?
C227 H22L 0.9800 . ?
C301 C302 1.389(5) . ?
C301 C306 1.384(5) . ?
C302 H302 0.9500 . ?
C302 C303 1.407(6) . ?
C303 H303 0.9500 . ?
C303 C304 1.352(7) . ?
C304 H304 0.9500 . ?
C304 C305 1.365(7) . ?
C305 H305 0.9500 . ?
C305 C306 1.392(5) . ?
C306 H306 0.9500 . ?
C307 C308 1.386(4) . ?
C307 C312 1.385(5) . ?
C308 H308 0.9500 . ?
C308 C309 1.389(5) . ?
C309 H309 0.9500 . ?
C309 C310 1.379(5) . ?
C310 H310 0.9500 . ?
C310 C311 1.369(5) . ?
C311 H311 0.9500 . ?
C311 C312 1.382(5) . ?
C312 H312 0.9500 . ?
C313 C314 1.392(4) . ?
C313 C318 1.391(4) . ?
C314 H314 0.9500 . ?
C314 C315 1.388(5) . ?
C315 H315 0.9500 . ?
C315 C316 1.385(5) . ?
C316 H316 0.9500 . ?
C316 C317 1.377(5) . ?
C317 H317 0.9500 . ?
C317 C318 1.382(5) . ?
C318 H318 0.9500 . ?
C319 C320 1.392(4) . ?
C319 C324 1.400(4) . ?
C320 H320 0.9500 . ?
C320 C321 1.382(4) . ?
C321 H321 0.9500 . ?
C321 C322 1.381(5) . ?
C322 H322 0.9500 . ?
C322 C323 1.383(5) . ?
C323 H323 0.9500 . ?
C323 C324 1.383(4) . ?
C324 H324 0.9500 . ?
C325 C326 1.400(4) . ?
C325 C330 1.388(4) . ?
C326 H326 0.9500 . ?
C326 C327 1.380(4) . ?
C327 H327 0.9500 . ?
C327 C328 1.375(5) . ?
C328 H328 0.9500 . ?
C328 C329 1.387(5) . ?
C329 H329 0.9500 . ?
C329 C330 1.387(4) . ?
C330 H330 0.9500 . ?
C331 C332 1.396(4) . ?
C331 C336 1.382(4) . ?
C332 H332 0.9500 . ?
C332 C333 1.386(4) . ?
C333 H333 0.9500 . ?
C333 C334 1.374(5) . ?
C334 H334 0.9500 . ?
C334 C335 1.381(5) . ?
C335 H335 0.9500 . ?
C335 C336 1.388(4) . ?
C336 H336 0.9500 . ?
C337 C338 1.383(4) . ?
C337 C342 1.388(4) . ?
C338 H338 0.9500 . ?
C338 C339 1.386(4) . ?
C339 H339 0.9500 . ?
C339 C340 1.375(5) . ?
C340 H340 0.9500 . ?
C340 C341 1.380(5) . ?
C341 H341 0.9500 . ?
C341 C342 1.382(5) . ?
C342 H342 0.9500 . ?
C343 C344 1.391(4) . ?
C343 C348 1.393(4) . ?
C344 H344 0.9500 . ?
C344 C345 1.379(5) . ?
C345 H345 0.9500 . ?
C345 C346 1.382(5) . ?
C346 H346 0.9500 . ?
C346 C347 1.368(5) . ?
C347 H347 0.9500 . ?
C347 C348 1.387(5) . ?
C348 H348 0.9500 . ?
C349 C350 1.406(4) . ?
C349 C354 1.388(4) . ?
C350 C351 1.401(4) . ?
C351 H351 0.9500 . ?
C351 C352 1.395(4) . ?
C352 C353 1.395(4) . ?
C353 C354 1.392(4) . ?
C354 H354 0.9500 . ?
B1 C11A 1.652(5) . ?
B1 C21A 1.652(5) . ?
B1 C31A 1.663(5) . ?
B1 C41A 1.646(5) . ?
C11A C12A 1.410(4) . ?
C11A C16A 1.405(4) . ?
C12A H12M 0.9500 . ?
C12A C13A 1.385(4) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.380(5) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.378(5) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.392(4) . ?
C16A H16A 0.9500 . ?
C21A C22A 1.382(4) . ?
C21A C26A 1.398(4) . ?
C22A H22M 0.9500 . ?
C22A C23A 1.392(5) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.372(5) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.364(5) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.397(5) . ?
C26A H26A 0.9500 . ?
C31A C32A 1.393(5) . ?
C31A C36A 1.402(4) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.390(5) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.373(5) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.374(5) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.404(4) . ?
C36A H36A 0.9500 . ?
C41A C42A 1.410(4) . ?
C41A C46A 1.395(4) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.387(4) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.384(5) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.381(5) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.394(4) . ?
C46A H46A 0.9500 . ?
B2 C11B 1.645(4) . ?
B2 C21B 1.654(4) . ?
B2 C31B 1.655(4) . ?
B2 C41B 1.645(4) . ?
C11B C12B 1.402(4) . ?
C11B C16B 1.401(4) . ?
C12B H12N 0.9500 . ?
C12B C13B 1.385(4) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.376(5) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.383(5) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.389(4) . ?
C16B H16B 0.9500 . ?
C21B C22B 1.409(4) . ?
C21B C26B 1.382(4) . ?
C22B H22N 0.9500 . ?
C22B C23B 1.396(4) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.380(5) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.381(5) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.391(4) . ?
C26B H26B 0.9500 . ?
C31B C32B 1.403(4) . ?
C31B C36B 1.400(4) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.390(4) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.378(4) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.384(5) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.393(4) . ?
C36B H36B 0.9500 . ?
C41B C42B 1.400(4) . ?
C41B C46B 1.405(4) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.390(4) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.375(5) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.382(5) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.391(5) . ?
C46B H46B 0.9500 . ?
N1 C11 1.144(5) . ?
C11 C12 1.465(5) . ?
C12 H12O 0.9800 . ?
C12 H12P 0.9800 . ?
C12 H12Q 0.9800 . ?
N2 C21 1.128(5) . ?
C21 C22 1.450(6) . ?
C22 H22O 0.9800 . ?
C22 H22P 0.9800 . ?
C22 H22Q 0.9800 . ?
N3 C31 1.142(5) . ?
C31 C32 1.451(5) . ?
C32 H32C 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
N4 C41 1.127(6) . ?
C41 C42 1.431(6) . ?
C42 H42C 0.9800 . ?
C42 H42D 0.9800 . ?
C42 H42E 0.9800 . ?
N5 C51 1.119(6) . ?
C51 C52 1.429(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N6 C61 1.107(6) . ?
C61 C62 1.372(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C101 Au1 P2 169.25(8) . . ?
P3 Au2 P4 83.46(5) . . ?
C201 Au2 P3 141.84(16) . . ?
C201 Au2 P4 134.60(16) . . ?
P1 Au1' P2 81.92(13) . . ?
C101 Au1' P1 150.1(3) . . ?
C101 Au1' P2 128.0(3) . . ?
P4 Au2' P3 78.85(9) . . ?
C201 Au2' P3 126.40(17) . . ?
C201 Au2' P4 154.7(2) . . ?
C301 P1 Au1' 124.07(15) . . ?
C301 P1 C349 101.36(13) . . ?
C307 P1 Au1' 123.10(16) . . ?
C307 P1 C301 103.48(14) . . ?
C307 P1 C349 99.79(13) . . ?
C349 P1 Au1' 99.45(17) . . ?
C313 P2 Au1 109.07(9) . . ?
C313 P2 Au1' 103.76(14) . . ?
C313 P2 C319 106.06(13) . . ?
C313 P2 C350 106.69(13) . . ?
C319 P2 Au1 114.90(9) . . ?
C319 P2 Au1' 133.76(17) . . ?
C319 P2 C350 104.53(13) . . ?
C350 P2 Au1 114.94(9) . . ?
C350 P2 Au1' 99.69(15) . . ?
C325 P3 Au2 109.80(10) . . ?
C325 P3 Au2' 108.43(10) . . ?
C325 P3 C331 103.81(13) . . ?
C325 P3 C352 103.02(13) . . ?
C331 P3 Au2 130.86(11) . . ?
C331 P3 Au2' 135.10(10) . . ?
C331 P3 C352 101.29(13) . . ?
C352 P3 Au2 104.73(11) . . ?
C352 P3 Au2' 100.95(10) . . ?
C337 P4 Au2 117.46(10) . . ?
C337 P4 Au2' 115.53(11) . . ?
C337 P4 C353 103.92(13) . . ?
C343 P4 Au2 122.16(10) . . ?
C343 P4 Au2' 116.47(12) . . ?
C343 P4 C337 106.12(13) . . ?
C343 P4 C353 100.17(13) . . ?
C353 P4 Au2 103.93(10) . . ?
C353 P4 Au2' 112.85(14) . . ?
C101 N11 C102 110.9(2) . . ?
C101 N11 C104 125.7(2) . . ?
C102 N11 C104 122.6(2) . . ?
C101 N12 C103 111.1(2) . . ?
C101 N12 C116 123.7(2) . . ?
C103 N12 C116 125.0(2) . . ?
C201 N21 C202 111.1(2) . . ?
C201 N21 C204 126.9(2) . . ?
C202 N21 C204 122.0(2) . . ?
C201 N22 C203 110.9(2) . . ?
C201 N22 C216 125.8(2) . . ?
C203 N22 C216 123.1(2) . . ?
N11 C101 Au1 131.7(2) . . ?
N11 C101 Au1' 116.2(3) . . ?
N11 C101 N12 104.2(2) . . ?
N12 C101 Au1 124.0(2) . . ?
N12 C101 Au1' 137.1(2) . . ?
N11 C102 H102 126.3 . . ?
C103 C102 N11 107.4(3) . . ?
C103 C102 H102 126.3 . . ?
N12 C103 H103 126.8 . . ?
C102 C103 N12 106.4(3) . . ?
C102 C103 H103 126.8 . . ?
C105 C104 N11 116.2(3) . . ?
C109 C104 N11 119.1(3) . . ?
C109 C104 C105 124.6(3) . . ?
C104 C105 C110 124.0(3) . . ?
C106 C105 C104 116.3(3) . . ?
C106 C105 C110 119.6(3) . . ?
C105 C106 H106 119.5 . . ?
C107 C106 C105 121.1(3) . . ?
C107 C106 H106 119.5 . . ?
C106 C107 H107 119.7 . . ?
C106 C107 C108 120.6(3) . . ?
C108 C107 H107 119.7 . . ?
C107 C108 H108 119.4 . . ?
C107 C108 C109 121.2(3) . . ?
C109 C108 H108 119.4 . . ?
C104 C109 C108 116.1(3) . . ?
C104 C109 C113 123.8(3) . . ?
C108 C109 C113 120.1(3) . . ?
C105 C110 H110 107.8 . . ?
C105 C110 C111 110.9(3) . . ?
C105 C110 C112 111.7(3) . . ?
C111 C110 H110 107.8 . . ?
C112 C110 H110 107.8 . . ?
C112 C110 C111 110.6(3) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C109 C113 H113 108.0 . . ?
C109 C113 C114 112.0(3) . . ?
C109 C113 C115 110.1(3) . . ?
C114 C113 H113 108.0 . . ?
C115 C113 H113 108.0 . . ?
C115 C113 C114 110.6(3) . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C115 H11J 109.5 . . ?
C113 C115 H11K 109.5 . . ?
C113 C115 H11L 109.5 . . ?
H11J C115 H11K 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C117 C116 N12 118.0(3) . . ?
C117 C116 C121 123.7(3) . . ?
C121 C116 N12 118.2(3) . . ?
C116 C117 C118 116.8(3) . . ?
C116 C117 C122 122.7(3) . . ?
C118 C117 C122 120.5(3) . . ?
C117 C118 H118 119.5 . . ?
C119 C118 C117 121.1(3) . . ?
C119 C118 H118 119.5 . . ?
C118 C119 H119 119.7 . . ?
C118 C119 C120 120.6(3) . . ?
C120 C119 H119 119.7 . . ?
C119 C120 H120 119.5 . . ?
C119 C120 C121 121.0(3) . . ?
C121 C120 H120 119.5 . . ?
C116 C121 C125 123.3(3) . . ?
C120 C121 C116 116.7(3) . . ?
C120 C121 C125 119.9(3) . . ?
C117 C122 H122 108.4 . . ?
C117 C122 C124 110.3(3) . . ?
C123 C122 C117 113.6(3) . . ?
C123 C122 H122 108.4 . . ?
C123 C122 C124 107.7(4) . . ?
C124 C122 H122 108.4 . . ?
C122 C123 H12A 109.5 . . ?
C122 C123 H12B 109.5 . . ?
C122 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C122 C124 H12D 109.5 . . ?
C122 C124 H12E 109.5 . . ?
C122 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C121 C125 H125 108.1 . . ?
C121 C125 C126 111.8(3) . . ?
C121 C125 C127 110.3(3) . . ?
C126 C125 H125 108.1 . . ?
C127 C125 H125 108.1 . . ?
C127 C125 C126 110.3(3) . . ?
C125 C126 H12G 109.5 . . ?
C125 C126 H12H 109.5 . . ?
C125 C126 H12I 109.5 . . ?
H12G C126 H12H 109.5 . . ?
H12G C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
C125 C127 H12J 109.5 . . ?
C125 C127 H12K 109.5 . . ?
C125 C127 H12L 109.5 . . ?
H12J C127 H12K 109.5 . . ?
H12J C127 H12L 109.5 . . ?
H12K C127 H12L 109.5 . . ?
N21 C201 Au2 125.8(2) . . ?
N21 C201 Au2' 132.9(2) . . ?
N21 C201 N22 104.4(2) . . ?
N22 C201 Au2 129.7(2) . . ?
N22 C201 Au2' 121.9(2) . . ?
N21 C202 H202 126.7 . . ?
C203 C202 N21 106.7(3) . . ?
C203 C202 H202 126.7 . . ?
N22 C203 H203 126.5 . . ?
C202 C203 N22 106.9(3) . . ?
C202 C203 H203 126.5 . . ?
C205 C204 N21 118.1(2) . . ?
C209 C204 N21 118.8(2) . . ?
C209 C204 C205 123.0(3) . . ?
C204 C205 C210 122.4(3) . . ?
C206 C205 C204 116.8(3) . . ?
C206 C205 C210 120.9(3) . . ?
C205 C206 H206 119.3 . . ?
C207 C206 C205 121.4(3) . . ?
C207 C206 H206 119.3 . . ?
C206 C207 H207 119.8 . . ?
C206 C207 C208 120.4(3) . . ?
C208 C207 H207 119.8 . . ?
C207 C208 H208 119.6 . . ?
C209 C208 C207 120.8(3) . . ?
C209 C208 H208 119.6 . . ?
C204 C209 C213 120.5(3) . . ?
C208 C209 C204 117.6(3) . . ?
C208 C209 C213 121.8(3) . . ?
C205 C210 H210 107.8 . . ?
C205 C210 C211 112.5(3) . . ?
C211 C210 H210 107.8 . . ?
C212 C210 C205 112.1(3) . . ?
C212 C210 H210 107.8 . . ?
C212 C210 C211 108.7(3) . . ?
C210 C211 H21A 109.5 . . ?
C210 C211 H21B 109.5 . . ?
C210 C211 H21C 109.5 . . ?
H21A C211 H21B 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C210 C212 H21D 109.5 . . ?
C210 C212 H21E 109.5 . . ?
C210 C212 H21F 109.5 . . ?
H21D C212 H21E 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
C209 C213 H213 108.2 . . ?
C209 C213 C214 108.6(3) . . ?
C209 C213 C215 113.3(3) . . ?
C214 C213 H213 108.2 . . ?
C215 C213 H213 108.2 . . ?
C215 C213 C214 110.3(3) . . ?
C213 C214 H21G 109.5 . . ?
C213 C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21G C214 H21H 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C213 C215 H21J 109.5 . . ?
C213 C215 H21K 109.5 . . ?
C213 C215 H21L 109.5 . . ?
H21J C215 H21K 109.5 . . ?
H21J C215 H21L 109.5 . . ?
H21K C215 H21L 109.5 . . ?
C217 C216 N22 118.1(3) . . ?
C217 C216 C221 123.4(3) . . ?
C221 C216 N22 118.4(3) . . ?
C216 C217 C218 117.2(3) . . ?
C216 C217 C222 122.1(3) . . ?
C218 C217 C222 120.7(3) . . ?
C217 C218 H218 119.6 . . ?
C219 C218 C217 120.8(3) . . ?
C219 C218 H218 119.6 . . ?
C218 C219 H219 119.7 . . ?
C220 C219 C218 120.5(3) . . ?
C220 C219 H219 119.7 . . ?
C219 C220 H220 119.2 . . ?
C219 C220 C221 121.6(3) . . ?
C221 C220 H220 119.2 . . ?
C216 C221 C225 122.5(3) . . ?
C220 C221 C216 116.4(3) . . ?
C220 C221 C225 121.2(3) . . ?
C217 C222 H222 107.5 . . ?
C217 C222 C223 111.8(3) . . ?
C217 C222 C224 112.4(3) . . ?
C223 C222 H222 107.5 . . ?
C223 C222 C224 110.0(3) . . ?
C224 C222 H222 107.5 . . ?
C222 C223 H22A 109.5 . . ?
C222 C223 H22B 109.5 . . ?
C222 C223 H22C 109.5 . . ?
H22A C223 H22B 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
C222 C224 H22D 109.5 . . ?
C222 C224 H22E 109.5 . . ?
C222 C224 H22F 109.5 . . ?
H22D C224 H22E 109.5 . . ?
H22D C224 H22F 109.5 . . ?
H22E C224 H22F 109.5 . . ?
C221 C225 H225 108.0 . . ?
C221 C225 C227 111.8(3) . . ?
C226 C225 C221 110.8(3) . . ?
C226 C225 H225 108.0 . . ?
C226 C225 C227 110.2(3) . . ?
C227 C225 H225 108.0 . . ?
C225 C226 H22G 109.5 . . ?
C225 C226 H22H 109.5 . . ?
C225 C226 H22I 109.5 . . ?
H22G C226 H22H 109.5 . . ?
H22G C226 H22I 109.5 . . ?
H22H C226 H22I 109.5 . . ?
C225 C227 H22J 109.5 . . ?
C225 C227 H22K 109.5 . . ?
C225 C227 H22L 109.5 . . ?
H22J C227 H22K 109.5 . . ?
H22J C227 H22L 109.5 . . ?
H22K C227 H22L 109.5 . . ?
C302 C301 P1 117.4(3) . . ?
C306 C301 P1 124.0(3) . . ?
C306 C301 C302 118.6(3) . . ?
C301 C302 H302 120.2 . . ?
C301 C302 C303 119.7(4) . . ?
C303 C302 H302 120.1 . . ?
C302 C303 H303 119.7 . . ?
C304 C303 C302 120.6(4) . . ?
C304 C303 H303 119.7 . . ?
C303 C304 H304 119.8 . . ?
C303 C304 C305 120.3(4) . . ?
C305 C304 H304 119.8 . . ?
C304 C305 H305 119.9 . . ?
C304 C305 C306 120.2(4) . . ?
C306 C305 H305 119.9 . . ?
C301 C306 C305 120.5(4) . . ?
C301 C306 H306 119.7 . . ?
C305 C306 H306 119.7 . . ?
C308 C307 P1 124.4(2) . . ?
C312 C307 P1 117.2(2) . . ?
C312 C307 C308 118.5(3) . . ?
C307 C308 H308 119.8 . . ?
C307 C308 C309 120.4(3) . . ?
C309 C308 H308 119.8 . . ?
C308 C309 H309 119.9 . . ?
C310 C309 C308 120.2(4) . . ?
C310 C309 H309 119.9 . . ?
C309 C310 H310 120.1 . . ?
C311 C310 C309 119.8(3) . . ?
C311 C310 H310 120.1 . . ?
C310 C311 H311 119.9 . . ?
C310 C311 C312 120.2(3) . . ?
C312 C311 H311 119.9 . . ?
C307 C312 H312 119.6 . . ?
C311 C312 C307 120.9(3) . . ?
C311 C312 H312 119.6 . . ?
C314 C313 P2 117.6(2) . . ?
C318 C313 P2 123.0(2) . . ?
C318 C313 C314 119.4(3) . . ?
C313 C314 H314 119.8 . . ?
C315 C314 C313 120.5(3) . . ?
C315 C314 H314 119.8 . . ?
C314 C315 H315 120.3 . . ?
C316 C315 C314 119.4(3) . . ?
C316 C315 H315 120.3 . . ?
C315 C316 H316 119.8 . . ?
C317 C316 C315 120.3(3) . . ?
C317 C316 H316 119.8 . . ?
C316 C317 H317 119.7 . . ?
C316 C317 C318 120.6(3) . . ?
C318 C317 H317 119.7 . . ?
C313 C318 H318 120.1 . . ?
C317 C318 C313 119.8(3) . . ?
C317 C318 H318 120.1 . . ?
C320 C319 P2 118.9(2) . . ?
C320 C319 C324 119.3(3) . . ?
C324 C319 P2 121.8(2) . . ?
C319 C320 H320 119.9 . . ?
C321 C320 C319 120.2(3) . . ?
C321 C320 H320 119.9 . . ?
C320 C321 H321 119.9 . . ?
C322 C321 C320 120.2(3) . . ?
C322 C321 H321 119.9 . . ?
C321 C322 H322 119.9 . . ?
C321 C322 C323 120.2(3) . . ?
C323 C322 H322 119.9 . . ?
C322 C323 H323 119.9 . . ?
C324 C323 C322 120.1(3) . . ?
C324 C323 H323 119.9 . . ?
C319 C324 H324 120.0 . . ?
C323 C324 C319 120.0(3) . . ?
C323 C324 H324 120.0 . . ?
C326 C325 P3 123.6(2) . . ?
C330 C325 P3 117.6(2) . . ?
C330 C325 C326 118.7(3) . . ?
C325 C326 H326 120.0 . . ?
C327 C326 C325 120.0(3) . . ?
C327 C326 H326 120.0 . . ?
C326 C327 H327 119.7 . . ?
C328 C327 C326 120.7(3) . . ?
C328 C327 H327 119.7 . . ?
C327 C328 H328 120.0 . . ?
C327 C328 C329 120.1(3) . . ?
C329 C328 H328 120.0 . . ?
C328 C329 H329 120.2 . . ?
C330 C329 C328 119.5(3) . . ?
C330 C329 H329 120.2 . . ?
C325 C330 H330 119.5 . . ?
C329 C330 C325 120.9(3) . . ?
C329 C330 H330 119.5 . . ?
C332 C331 P3 117.3(2) . . ?
C336 C331 P3 123.4(2) . . ?
C336 C331 C332 119.3(3) . . ?
C331 C332 H332 119.8 . . ?
C333 C332 C331 120.3(3) . . ?
C333 C332 H332 119.8 . . ?
C332 C333 H333 120.1 . . ?
C334 C333 C332 119.9(3) . . ?
C334 C333 H333 120.1 . . ?
C333 C334 H334 119.9 . . ?
C333 C334 C335 120.3(3) . . ?
C335 C334 H334 119.9 . . ?
C334 C335 H335 119.9 . . ?
C334 C335 C336 120.1(3) . . ?
C336 C335 H335 119.9 . . ?
C331 C336 C335 120.1(3) . . ?
C331 C336 H336 119.9 . . ?
C335 C336 H336 119.9 . . ?
C338 C337 P4 123.0(2) . . ?
C338 C337 C342 118.5(3) . . ?
C342 C337 P4 118.5(2) . . ?
C337 C338 H338 119.5 . . ?
C337 C338 C339 121.0(3) . . ?
C339 C338 H338 119.5 . . ?
C338 C339 H339 120.0 . . ?
C340 C339 C338 120.0(3) . . ?
C340 C339 H339 120.0 . . ?
C339 C340 H340 120.3 . . ?
C339 C340 C341 119.5(3) . . ?
C341 C340 H340 120.3 . . ?
C340 C341 H341 119.7 . . ?
C340 C341 C342 120.6(3) . . ?
C342 C341 H341 119.7 . . ?
C337 C342 H342 119.8 . . ?
C341 C342 C337 120.5(3) . . ?
C341 C342 H342 119.8 . . ?
C344 C343 P4 117.1(2) . . ?
C344 C343 C348 119.3(3) . . ?
C348 C343 P4 123.2(2) . . ?
C343 C344 H344 119.7 . . ?
C345 C344 C343 120.7(3) . . ?
C345 C344 H344 119.7 . . ?
C344 C345 H345 120.2 . . ?
C344 C345 C346 119.5(3) . . ?
C346 C345 H345 120.2 . . ?
C345 C346 H346 119.8 . . ?
C347 C346 C345 120.4(3) . . ?
C347 C346 H346 119.8 . . ?
C346 C347 H347 119.6 . . ?
C346 C347 C348 120.7(3) . . ?
C348 C347 H347 119.6 . . ?
C343 C348 H348 120.3 . . ?
C347 C348 C343 119.4(3) . . ?
C347 C348 H348 120.3 . . ?
C350 C349 P1 120.8(2) . . ?
C354 C349 P1 121.1(2) . . ?
C354 C349 C350 118.0(2) . . ?
C349 C350 P2 120.4(2) . . ?
C351 C350 P2 119.8(2) . . ?
C351 C350 C349 119.7(3) . . ?
C350 C351 H351 119.2 . . ?
C352 C351 C350 121.5(3) . . ?
C352 C351 H351 119.2 . . ?
C351 C352 P3 121.5(2) . . ?
C353 C352 P3 119.8(2) . . ?
C353 C352 C351 118.7(2) . . ?
C352 C353 P4 120.6(2) . . ?
C354 C353 P4 119.9(2) . . ?
C354 C353 C352 119.6(2) . . ?
C349 C354 C353 122.5(3) . . ?
C349 C354 H354 118.8 . . ?
C353 C354 H354 118.8 . . ?
C11A B1 C31A 111.1(2) . . ?
C21A B1 C11A 109.1(3) . . ?
C21A B1 C31A 107.7(3) . . ?
C41A B1 C11A 110.3(3) . . ?
C41A B1 C21A 109.5(2) . . ?
C41A B1 C31A 109.1(3) . . ?
C12A C11A B1 122.1(3) . . ?
C16A C11A B1 123.6(3) . . ?
C16A C11A C12A 114.3(3) . . ?
C11A C12A H12M 118.3 . . ?
C13A C12A C11A 123.4(3) . . ?
C13A C12A H12M 118.3 . . ?
C12A C13A H13A 120.1 . . ?
C14A C13A C12A 119.8(3) . . ?
C14A C13A H13A 120.1 . . ?
C13A C14A H14A 120.3 . . ?
C15A C14A C13A 119.3(3) . . ?
C15A C14A H14A 120.3 . . ?
C14A C15A H15A 119.9 . . ?
C14A C15A C16A 120.2(3) . . ?
C16A C15A H15A 119.9 . . ?
C11A C16A H16A 118.5 . . ?
C15A C16A C11A 122.9(3) . . ?
C15A C16A H16A 118.5 . . ?
C22A C21A B1 122.8(3) . . ?
C22A C21A C26A 114.5(3) . . ?
C26A C21A B1 122.6(3) . . ?
C21A C22A H22M 118.2 . . ?
C21A C22A C23A 123.5(3) . . ?
C23A C22A H22M 118.2 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0(3) . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A H24A 120.6 . . ?
C25A C24A C23A 118.8(3) . . ?
C25A C24A H24A 120.6 . . ?
C24A C25A H25A 119.8 . . ?
C24A C25A C26A 120.5(3) . . ?
C26A C25A H25A 119.8 . . ?
C21A C26A H26A 118.7 . . ?
C25A C26A C21A 122.6(3) . . ?
C25A C26A H26A 118.7 . . ?
C32A C31A B1 120.8(3) . . ?
C32A C31A C36A 114.9(3) . . ?
C36A C31A B1 124.3(3) . . ?
C31A C32A H32A 118.4 . . ?
C33A C32A C31A 123.3(3) . . ?
C33A C32A H32A 118.4 . . ?
C32A C33A H33A 119.9 . . ?
C34A C33A C32A 120.2(4) . . ?
C34A C33A H33A 119.9 . . ?
C33A C34A H34A 120.5 . . ?
C33A C34A C35A 119.1(3) . . ?
C35A C34A H34A 120.5 . . ?
C34A C35A H35A 119.9 . . ?
C34A C35A C36A 120.3(3) . . ?
C36A C35A H35A 119.9 . . ?
C31A C36A C35A 122.3(3) . . ?
C31A C36A H36A 118.9 . . ?
C35A C36A H36A 118.9 . . ?
C42A C41A B1 121.3(3) . . ?
C46A C41A B1 123.8(3) . . ?
C46A C41A C42A 114.9(3) . . ?
C41A C42A H42A 118.6 . . ?
C43A C42A C41A 122.7(3) . . ?
C43A C42A H42A 118.6 . . ?
C42A C43A H43A 119.8 . . ?
C44A C43A C42A 120.3(3) . . ?
C44A C43A H43A 119.8 . . ?
C43A C44A H44A 120.6 . . ?
C45A C44A C43A 118.8(3) . . ?
C45A C44A H44A 120.6 . . ?
C44A C45A H45A 119.9 . . ?
C44A C45A C46A 120.2(3) . . ?
C46A C45A H45A 119.9 . . ?
C41A C46A H46A 118.5 . . ?
C45A C46A C41A 123.1(3) . . ?
C45A C46A H46A 118.5 . . ?
C11B B2 C21B 108.9(2) . . ?
C11B B2 C31B 109.6(2) . . ?
C21B B2 C31B 109.2(2) . . ?
C41B B2 C11B 111.0(2) . . ?
C41B B2 C21B 107.9(2) . . ?
C41B B2 C31B 110.2(2) . . ?
C12B C11B B2 123.6(3) . . ?
C16B C11B B2 122.0(2) . . ?
C16B C11B C12B 114.2(3) . . ?
C11B C12B H12N 118.4 . . ?
C13B C12B C11B 123.1(3) . . ?
C13B C12B H12N 118.4 . . ?
C12B C13B H13B 119.7 . . ?
C14B C13B C12B 120.6(3) . . ?
C14B C13B H13B 119.7 . . ?
C13B C14B H14B 120.7 . . ?
C13B C14B C15B 118.7(3) . . ?
C15B C14B H14B 120.7 . . ?
C14B C15B H15B 120.1 . . ?
C14B C15B C16B 119.9(3) . . ?
C16B C15B H15B 120.1 . . ?
C11B C16B H16B 118.2 . . ?
C15B C16B C11B 123.5(3) . . ?
C15B C16B H16B 118.2 . . ?
C22B C21B B2 122.8(3) . . ?
C26B C21B B2 122.2(3) . . ?
C26B C21B C22B 114.9(3) . . ?
C21B C22B H22N 119.0 . . ?
C23B C22B C21B 122.0(3) . . ?
C23B C22B H22N 119.0 . . ?
C22B C23B H23B 119.7 . . ?
C24B C23B C22B 120.5(3) . . ?
C24B C23B H23B 119.7 . . ?
C23B C24B H24B 120.5 . . ?
C23B C24B C25B 119.0(3) . . ?
C25B C24B H24B 120.5 . . ?
C24B C25B H25B 120.3 . . ?
C24B C25B C26B 119.4(3) . . ?
C26B C25B H25B 120.3 . . ?
C21B C26B C25B 124.2(3) . . ?
C21B C26B H26B 117.9 . . ?
C25B C26B H26B 117.9 . . ?
C32B C31B B2 122.0(3) . . ?
C36B C31B B2 122.9(3) . . ?
C36B C31B C32B 115.0(3) . . ?
C31B C32B H32B 118.6 . . ?
C33B C32B C31B 122.9(3) . . ?
C33B C32B H32B 118.6 . . ?
C32B C33B H33B 119.9 . . ?
C34B C33B C32B 120.2(3) . . ?
C34B C33B H33B 119.9 . . ?
C33B C34B H34B 120.5 . . ?
C33B C34B C35B 119.0(3) . . ?
C35B C34B H34B 120.5 . . ?
C34B C35B H35B 120.0 . . ?
C34B C35B C36B 120.1(3) . . ?
C36B C35B H35B 120.0 . . ?
C31B C36B H36B 118.6 . . ?
C35B C36B C31B 122.8(3) . . ?
C35B C36B H36B 118.6 . . ?
C42B C41B B2 123.4(3) . . ?
C42B C41B C46B 114.2(3) . . ?
C46B C41B B2 122.5(3) . . ?
C41B C42B H42B 118.3 . . ?
C43B C42B C41B 123.4(3) . . ?
C43B C42B H42B 118.3 . . ?
C42B C43B H43B 119.7 . . ?
C44B C43B C42B 120.5(3) . . ?
C44B C43B H43B 119.7 . . ?
C43B C44B H44B 120.8 . . ?
C43B C44B C45B 118.3(3) . . ?
C45B C44B H44B 120.8 . . ?
C44B C45B H45B 119.7 . . ?
C44B C45B C46B 120.6(3) . . ?
C46B C45B H45B 119.7 . . ?
C41B C46B H46B 118.5 . . ?
C45B C46B C41B 123.0(3) . . ?
C45B C46B H46B 118.5 . . ?
N1 C11 C12 178.4(4) . . ?
C11 C12 H12O 109.5 . . ?
C11 C12 H12P 109.5 . . ?
C11 C12 H12Q 109.5 . . ?
H12O C12 H12P 109.5 . . ?
H12O C12 H12Q 109.5 . . ?
H12P C12 H12Q 109.5 . . ?
N2 C21 C22 179.1(5) . . ?
C21 C22 H22O 109.5 . . ?
C21 C22 H22P 109.5 . . ?
C21 C22 H22Q 109.5 . . ?
H22O C22 H22P 109.5 . . ?
H22O C22 H22Q 109.5 . . ?
H22P C22 H22Q 109.5 . . ?
N3 C31 C32 179.4(5) . . ?
C31 C32 H32C 109.5 . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
H32C C32 H32D 109.5 . . ?
H32C C32 H32E 109.5 . . ?
H32D C32 H32E 109.5 . . ?
N4 C41 C42 179.1(5) . . ?
C41 C42 H42C 109.5 . . ?
C41 C42 H42D 109.5 . . ?
C41 C42 H42E 109.5 . . ?
H42C C42 H42D 109.5 . . ?
H42C C42 H42E 109.5 . . ?
H42D C42 H42E 109.5 . . ?
N5 C51 C52 177.4(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N6 C61 C62 174.7(7) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

_refine_diff_density_max         1.306
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.081



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mr180
_database_code_depnum_ccdc_archive 'CCDC 2164286'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C161 H166 Au2 B2 Cl2 N4 O P4'
_chemical_formula_weight         2783.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.4140(5)
_cell_length_b                   18.7123(3)
_cell_length_c                   34.3946(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.895(3)
_cell_angle_gamma                90
_cell_volume                     13874.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20056
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             5720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.251
_shelx_estimated_absorpt_T_min   0.459
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90052
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            74271
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.889
_diffrn_reflns_theta_max         28.529
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             29341
_reflns_number_gt                21969
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+7.3166P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29341
_refine_ls_number_parameters     1623
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.29062(9) 0.2938(2) 0.46903(6) 0.0396(4) Uani 0.534(12) 1 d D U P A 1
Au2 Au 0.07186(2) 0.22909(2) 0.65173(2) 0.03302(7) Uani 0.9410(7) 1 d D U P B 1
Au1' Au 0.29090(10) 0.2796(2) 0.47113(7) 0.0417(4) Uani 0.466(12) 1 d D U P A 2
Au2' Au 0.06905(13) 0.2714(3) 0.64894(8) 0.0356(5) Uani 0.0590(7) 1 d D U P B 2
N11 N 0.42261(13) 0.25956(14) 0.46499(8) 0.0311(6) Uani 1 1 d . . . . .
N12 N 0.38150(13) 0.34452(14) 0.42481(8) 0.0309(6) Uani 1 1 d . . . . .
C101 C 0.36923(15) 0.29638(17) 0.45119(10) 0.0291(7) Uani 1 1 d D . . . .
C102 C 0.46781(16) 0.28449(18) 0.44787(11) 0.0345(8) Uani 1 1 d . . . . .
H102 H 0.509176 0.267434 0.453075 0.041 Uiso 1 1 calc R U . . .
C103 C 0.44193(16) 0.33732(18) 0.42253(11) 0.0356(8) Uani 1 1 d . . . . .
H103 H 0.461342 0.364619 0.406144 0.043 Uiso 1 1 calc R U . . .
C104 C 0.43215(16) 0.20281(19) 0.49455(11) 0.0360(8) Uani 1 1 d . . . . .
C105 C 0.42463(17) 0.13220(19) 0.48069(11) 0.0386(9) Uani 1 1 d . . . . .
C106 C 0.43338(19) 0.0787(2) 0.51015(12) 0.0488(10) Uani 1 1 d . . . . .
H106 H 0.428559 0.030015 0.502135 0.059 Uiso 1 1 calc R U . . .
C107 C 0.4488(2) 0.0957(2) 0.55027(13) 0.0528(11) Uani 1 1 d . . . . .
H107 H 0.453098 0.058616 0.569685 0.063 Uiso 1 1 calc R U . . .
C108 C 0.4581(2) 0.1656(2) 0.56321(12) 0.0505(11) Uani 1 1 d . . . . .
H108 H 0.470266 0.176086 0.591305 0.061 Uiso 1 1 calc R U . . .
C109 C 0.44969(17) 0.22115(19) 0.53483(11) 0.0393(9) Uani 1 1 d . . . . .
C110 C 0.40777(19) 0.1135(2) 0.43611(11) 0.0435(9) Uani 1 1 d . . . . .
H110 H 0.423331 0.153120 0.421966 0.052 Uiso 1 1 calc R U . . .
C111 C 0.3384(2) 0.1095(3) 0.41832(14) 0.0671(13) Uani 1 1 d . . . . .
H11A H 0.328857 0.102581 0.389021 0.101 Uiso 1 1 calc R U . . .
H11B H 0.319368 0.154103 0.423986 0.101 Uiso 1 1 calc R U . . .
H11C H 0.321852 0.069339 0.430415 0.101 Uiso 1 1 calc R U . . .
C112 C 0.4390(2) 0.0445(2) 0.42791(13) 0.0544(11) Uani 1 1 d . . . . .
H11D H 0.432493 0.038761 0.398716 0.082 Uiso 1 1 calc R U . . .
H11E H 0.420917 0.003639 0.438449 0.082 Uiso 1 1 calc R U . . .
H11F H 0.483578 0.046870 0.441304 0.082 Uiso 1 1 calc R U . . .
C113 C 0.4608(2) 0.2979(2) 0.54923(12) 0.0479(10) Uani 1 1 d . . . . .
H113 H 0.457720 0.328710 0.525010 0.057 Uiso 1 1 calc R U . . .
C114 C 0.5255(2) 0.3073(3) 0.57779(14) 0.0648(12) Uani 1 1 d . . . . .
H11G H 0.532451 0.357775 0.585132 0.097 Uiso 1 1 calc R U . . .
H11H H 0.556460 0.291241 0.564354 0.097 Uiso 1 1 calc R U . . .
H11I H 0.529234 0.278760 0.602245 0.097 Uiso 1 1 calc R U . . .
C115 C 0.4112(2) 0.3220(2) 0.56875(13) 0.0559(11) Uani 1 1 d . . . . .
H11J H 0.417398 0.372580 0.576121 0.084 Uiso 1 1 calc R U . . .
H11K H 0.414009 0.293484 0.593085 0.084 Uiso 1 1 calc R U . . .
H11L H 0.370195 0.315497 0.549664 0.084 Uiso 1 1 calc R U . . .
C116 C 0.33749(16) 0.39078(18) 0.39777(10) 0.0327(8) Uani 1 1 d . . . . .
C117 C 0.30846(17) 0.3648(2) 0.35932(11) 0.0399(9) Uani 1 1 d . . . . .
C118 C 0.27034(19) 0.4111(2) 0.33199(12) 0.0495(10) Uani 1 1 d . . . . .
H118 H 0.249946 0.394790 0.305526 0.059 Uiso 1 1 calc R U . . .
C119 C 0.2618(2) 0.4799(2) 0.34271(13) 0.0550(12) Uani 1 1 d . . . . .
H119 H 0.236224 0.511269 0.323464 0.066 Uiso 1 1 calc R U . . .
C120 C 0.28982(19) 0.5041(2) 0.38111(13) 0.0476(10) Uani 1 1 d . . . . .
H120 H 0.282812 0.551884 0.388097 0.057 Uiso 1 1 calc R U . . .
C121 C 0.32829(16) 0.46008(19) 0.41002(11) 0.0364(9) Uani 1 1 d . . . . .
C122 C 0.3192(2) 0.2894(2) 0.34651(12) 0.0492(10) Uani 1 1 d . . . . .
H122 H 0.343004 0.262892 0.371101 0.059 Uiso 1 1 calc R U . . .
C123 C 0.2580(2) 0.2504(3) 0.32929(14) 0.0658(13) Uani 1 1 d . . . . .
H12A H 0.266207 0.199822 0.325504 0.099 Uiso 1 1 calc R U . . .
H12B H 0.236159 0.271571 0.303215 0.099 Uiso 1 1 calc R U . . .
H12C H 0.232287 0.254757 0.348080 0.099 Uiso 1 1 calc R U . . .
C124 C 0.3581(2) 0.2903(3) 0.31642(14) 0.0657(13) Uani 1 1 d . . . . .
H12D H 0.363890 0.241304 0.308128 0.099 Uiso 1 1 calc R U . . .
H12E H 0.398610 0.311801 0.329170 0.099 Uiso 1 1 calc R U . . .
H12F H 0.336772 0.318476 0.292646 0.099 Uiso 1 1 calc R U . . .
C125 C 0.35896(18) 0.48749(19) 0.45228(12) 0.0431(9) Uani 1 1 d . . . . .
H125 H 0.360752 0.446949 0.471506 0.052 Uiso 1 1 calc R U . . .
C126 C 0.3229(2) 0.5478(2) 0.46491(13) 0.0541(11) Uani 1 1 d . . . . .
H12G H 0.339913 0.557140 0.493879 0.081 Uiso 1 1 calc R U . . .
H12H H 0.279160 0.534211 0.459383 0.081 Uiso 1 1 calc R U . . .
H12I H 0.326384 0.591089 0.449609 0.081 Uiso 1 1 calc R U . . .
C127 C 0.4250(2) 0.5115(3) 0.45630(17) 0.0795(16) Uani 1 1 d . . . . .
H12J H 0.443429 0.529377 0.483738 0.119 Uiso 1 1 calc R U . . .
H12K H 0.424839 0.549559 0.436733 0.119 Uiso 1 1 calc R U . . .
H12L H 0.449323 0.470911 0.451034 0.119 Uiso 1 1 calc R U . . .
N21 N 0.01885(14) 0.28635(15) 0.72054(9) 0.0384(7) Uani 1 1 d . . . . .
N22 N 0.10888(14) 0.24074(15) 0.74249(8) 0.0337(7) Uani 1 1 d . . . . .
C201 C 0.06521(17) 0.25512(18) 0.70811(10) 0.0332(8) Uani 1 1 d D . . . .
C202 C 0.0348(2) 0.2902(2) 0.76245(11) 0.0445(10) Uani 1 1 d . . . . .
H202 H 0.009963 0.309159 0.778358 0.053 Uiso 1 1 calc R U . . .
C203 C 0.09126(19) 0.26240(19) 0.77620(11) 0.0404(9) Uani 1 1 d . . . . .
H203 H 0.114781 0.258243 0.803649 0.048 Uiso 1 1 calc R U . . .
C204 C -0.0378(2) 0.3136(2) 0.69465(12) 0.0514(11) Uani 1 1 d . . . . .
C205 C -0.0854(2) 0.2642(3) 0.67841(13) 0.0619(13) Uani 1 1 d . . . . .
C206 C -0.1408(3) 0.2929(4) 0.65363(17) 0.0913(19) Uani 1 1 d . . . . .
H206 H -0.175203 0.262459 0.642514 0.110 Uiso 1 1 calc R U . . .
C207 C -0.1452(3) 0.3651(5) 0.6455(2) 0.104(2) Uani 1 1 d . . . . .
H207 H -0.182344 0.383355 0.627740 0.125 Uiso 1 1 calc R U . . .
C208 C -0.0980(3) 0.4114(4) 0.6621(2) 0.101(2) Uani 1 1 d . . . . .
H208 H -0.103391 0.460922 0.656156 0.122 Uiso 1 1 calc R U . . .
C209 C -0.0422(2) 0.3875(3) 0.68765(15) 0.0686(14) Uani 1 1 d . . . . .
C210 C -0.0788(2) 0.1850(3) 0.68803(14) 0.0659(13) Uani 1 1 d . . . . .
H210 H -0.034735 0.171834 0.690432 0.079 Uiso 1 1 calc R U . . .
C211 C -0.1192(3) 0.1374(4) 0.65554(17) 0.103(2) Uani 1 1 d . . . . .
H21A H -0.107923 0.087284 0.661806 0.154 Uiso 1 1 calc R U . . .
H21B H -0.112873 0.149695 0.629263 0.154 Uiso 1 1 calc R U . . .
H21C H -0.162909 0.144545 0.654590 0.154 Uiso 1 1 calc R U . . .
C212 C -0.0910(3) 0.1680(3) 0.72899(16) 0.100(2) Uani 1 1 d . . . . .
H21D H -0.079241 0.118397 0.736476 0.150 Uiso 1 1 calc R U . . .
H21E H -0.135206 0.174583 0.726823 0.150 Uiso 1 1 calc R U . . .
H21F H -0.066435 0.200193 0.749724 0.150 Uiso 1 1 calc R U . . .
C213 C 0.0095(3) 0.4387(3) 0.70722(16) 0.0768(16) Uani 1 1 d . . . . .
H213 H 0.038987 0.412093 0.729626 0.092 Uiso 1 1 calc R U . . .
C214 C 0.0461(4) 0.4627(4) 0.6781(2) 0.124(2) Uani 1 1 d . U . . .
H21G H 0.078107 0.496931 0.691764 0.186 Uiso 1 1 calc R U . . .
H21H H 0.017965 0.485493 0.654472 0.186 Uiso 1 1 calc R U . . .
H21I H 0.065752 0.421129 0.669454 0.186 Uiso 1 1 calc R U . . .
C215 C -0.0124(3) 0.5032(3) 0.72599(16) 0.0926(19) Uani 1 1 d . U . . .
H21J H 0.023518 0.529722 0.742149 0.139 Uiso 1 1 calc R U . . .
H21K H -0.037968 0.487390 0.743401 0.139 Uiso 1 1 calc R U . . .
H21L H -0.037117 0.534125 0.704589 0.139 Uiso 1 1 calc R U . . .
C216 C 0.16824(17) 0.20816(19) 0.74456(10) 0.0356(8) Uani 1 1 d . . . . .
C217 C 0.1742(2) 0.1350(2) 0.75143(11) 0.0477(10) Uani 1 1 d . . . . .
C218 C 0.2328(2) 0.1060(2) 0.75420(13) 0.0585(12) Uani 1 1 d . . . . .
H218 H 0.239514 0.056225 0.758757 0.070 Uiso 1 1 calc R U . . .
C219 C 0.2808(2) 0.1487(3) 0.75040(13) 0.0631(13) Uani 1 1 d . . . . .
H219 H 0.320125 0.127796 0.752280 0.076 Uiso 1 1 calc R U . . .
C220 C 0.2733(2) 0.2209(3) 0.74396(12) 0.0547(11) Uani 1 1 d . . . . .
H220 H 0.307167 0.249314 0.741483 0.066 Uiso 1 1 calc R U . . .
C221 C 0.21616(18) 0.2526(2) 0.74103(11) 0.0410(9) Uani 1 1 d . . . . .
C222 C 0.1203(2) 0.0889(2) 0.75500(16) 0.0659(14) Uani 1 1 d . . . . .
H222 H 0.090412 0.121120 0.763360 0.079 Uiso 1 1 calc R U . . .
C223 C 0.0864(3) 0.0574(3) 0.71502(18) 0.0908(18) Uani 1 1 d . . . . .
H22A H 0.048844 0.033176 0.717511 0.136 Uiso 1 1 calc R U . . .
H22B H 0.113247 0.022943 0.706543 0.136 Uiso 1 1 calc R U . . .
H22C H 0.074846 0.095588 0.694833 0.136 Uiso 1 1 calc R U . . .
C224 C 0.1382(3) 0.0308(2) 0.78689(15) 0.0883(19) Uani 1 1 d . . . . .
H22D H 0.100817 0.006158 0.789263 0.132 Uiso 1 1 calc R U . . .
H22E H 0.159651 0.052341 0.812949 0.132 Uiso 1 1 calc R U . . .
H22F H 0.165842 -0.003548 0.779050 0.132 Uiso 1 1 calc R U . . .
C225 C 0.20765(19) 0.3329(2) 0.73582(12) 0.0480(10) Uani 1 1 d . . . . .
H225 H 0.161986 0.342069 0.726419 0.058 Uiso 1 1 calc R U . . .
C226 C 0.2316(3) 0.3705(3) 0.77580(16) 0.0900(18) Uani 1 1 d . . . . .
H22G H 0.221668 0.421566 0.772370 0.135 Uiso 1 1 calc R U . . .
H22H H 0.276624 0.364403 0.785548 0.135 Uiso 1 1 calc R U . . .
H22I H 0.211940 0.350123 0.795474 0.135 Uiso 1 1 calc R U . . .
C227 C 0.2355(3) 0.3633(3) 0.70424(16) 0.0833(17) Uani 1 1 d . . . . .
H22J H 0.224569 0.413939 0.700124 0.125 Uiso 1 1 calc R U . . .
H22K H 0.219277 0.337322 0.678772 0.125 Uiso 1 1 calc R U . . .
H22L H 0.280701 0.358262 0.713252 0.125 Uiso 1 1 calc R U . . .
P1 P 0.22878(4) 0.18496(4) 0.48671(3) 0.02765(19) Uani 1 1 d . . . . .
P2 P 0.20706(4) 0.35312(4) 0.48261(2) 0.02295(17) Uani 1 1 d . . . . .
P3 P 0.05794(4) 0.32986(4) 0.58972(2) 0.02496(18) Uani 1 1 d . . . . .
P4 P 0.08909(4) 0.16243(4) 0.59941(3) 0.02808(19) Uani 1 1 d . . . . .
C301 C 0.16693(17) 0.16005(17) 0.44216(10) 0.0333(8) Uani 1 1 d . . . . .
C302 C 0.17443(19) 0.1748(2) 0.40438(11) 0.0489(10) Uani 1 1 d . . . . .
H302 H 0.212162 0.195191 0.402139 0.059 Uiso 1 1 calc R U . . .
C303 C 0.1274(2) 0.1601(3) 0.36984(13) 0.0623(12) Uani 1 1 d . . . . .
H303 H 0.133206 0.170031 0.344040 0.075 Uiso 1 1 calc R U . . .
C304 C 0.0726(2) 0.1314(3) 0.37248(13) 0.0657(13) Uani 1 1 d . . . . .
H304 H 0.040434 0.121508 0.348657 0.079 Uiso 1 1 calc R U . . .
C305 C 0.0644(2) 0.1171(3) 0.40978(14) 0.0706(14) Uani 1 1 d . . . . .
H305 H 0.026119 0.098022 0.411834 0.085 Uiso 1 1 calc R U . . .
C306 C 0.1117(2) 0.1302(2) 0.44437(12) 0.0519(11) Uani 1 1 d . . . . .
H306 H 0.106101 0.118446 0.470020 0.062 Uiso 1 1 calc R U . . .
C307 C 0.25730(16) 0.10170(17) 0.51220(10) 0.0315(8) Uani 1 1 d . . . . .
C308 C 0.24840(19) 0.03660(18) 0.49254(12) 0.0441(10) Uani 1 1 d . . . . .
H308 H 0.223425 0.033588 0.465384 0.053 Uiso 1 1 calc R U . . .
C309 C 0.2762(2) -0.0250(2) 0.51270(15) 0.0553(12) Uani 1 1 d . . . . .
H309 H 0.270636 -0.069721 0.499143 0.066 Uiso 1 1 calc R U . . .
C310 C 0.3115(2) -0.0205(2) 0.55195(15) 0.0598(13) Uani 1 1 d . . . . .
H310 H 0.330045 -0.062469 0.565644 0.072 Uiso 1 1 calc R U . . .
C311 C 0.3205(2) 0.0443(2) 0.57188(13) 0.0549(11) Uani 1 1 d . . . . .
H311 H 0.344651 0.046894 0.599251 0.066 Uiso 1 1 calc R U . . .
C312 C 0.29431(18) 0.1052(2) 0.55185(12) 0.0439(10) Uani 1 1 d . . . . .
H312 H 0.301588 0.150082 0.565265 0.053 Uiso 1 1 calc R U . . .
C313 C 0.14842(15) 0.35285(16) 0.43451(9) 0.0268(7) Uani 1 1 d . . . . .
C314 C 0.08986(17) 0.32399(19) 0.42897(10) 0.0374(8) Uani 1 1 d . . . . .
H314 H 0.077694 0.306354 0.451551 0.045 Uiso 1 1 calc R U . . .
C315 C 0.04898(19) 0.3207(2) 0.39081(12) 0.0487(10) Uani 1 1 d . . . . .
H315 H 0.008988 0.300356 0.387233 0.058 Uiso 1 1 calc R U . . .
C316 C 0.0660(2) 0.3468(2) 0.35780(11) 0.0486(10) Uani 1 1 d . . . . .
H316 H 0.037952 0.344161 0.331550 0.058 Uiso 1 1 calc R U . . .
C317 C 0.12405(19) 0.3767(2) 0.36316(11) 0.0479(10) Uani 1 1 d . . . . .
H317 H 0.135618 0.395599 0.340650 0.057 Uiso 1 1 calc R U . . .
C318 C 0.16496(17) 0.37905(19) 0.40095(10) 0.0380(9) Uani 1 1 d . . . . .
H318 H 0.205098 0.398796 0.404310 0.046 Uiso 1 1 calc R U . . .
C319 C 0.20826(15) 0.44294(16) 0.50260(9) 0.0250(7) Uani 1 1 d . . . . .
C320 C 0.25551(16) 0.46098(18) 0.53671(10) 0.0326(8) Uani 1 1 d . . . . .
H320 H 0.286020 0.426469 0.548853 0.039 Uiso 1 1 calc R U . . .
C321 C 0.25844(17) 0.52865(18) 0.55308(11) 0.0365(8) Uani 1 1 d . . . . .
H321 H 0.290574 0.540486 0.576584 0.044 Uiso 1 1 calc R U . . .
C322 C 0.21464(17) 0.57897(18) 0.53525(11) 0.0387(9) Uani 1 1 d . . . . .
H322 H 0.216606 0.625559 0.546497 0.046 Uiso 1 1 calc R U . . .
C323 C 0.16827(18) 0.56208(18) 0.50135(12) 0.0420(9) Uani 1 1 d . . . . .
H323 H 0.138473 0.597236 0.489086 0.050 Uiso 1 1 calc R U . . .
C324 C 0.16442(16) 0.49407(17) 0.48474(11) 0.0327(8) Uani 1 1 d . . . . .
H324 H 0.131998 0.482582 0.461324 0.039 Uiso 1 1 calc R U . . .
C326 C -0.06428(17) 0.2876(2) 0.57539(14) 0.0494(11) Uani 1 1 d . . . . .
H326 H -0.056975 0.293473 0.603743 0.059 Uiso 1 1 calc R U . . .
C327 C -0.12139(19) 0.2622(2) 0.55213(16) 0.0631(13) Uani 1 1 d . . . . .
H327 H -0.152760 0.250393 0.564833 0.076 Uiso 1 1 calc R U . . .
C328 C -0.13268(19) 0.2541(2) 0.51155(16) 0.0551(12) Uani 1 1 d . . . . .
H328 H -0.171594 0.236177 0.496034 0.066 Uiso 1 1 calc R U . . .
C329 C -0.08752(19) 0.2718(2) 0.49290(14) 0.0490(10) Uani 1 1 d . . . . .
H329 H -0.095561 0.267134 0.464427 0.059 Uiso 1 1 calc R U . . .
C330 C -0.03045(17) 0.29657(19) 0.51574(12) 0.0399(9) Uani 1 1 d . . . . .
H330 H 0.000584 0.308371 0.502756 0.048 Uiso 1 1 calc R U . . .
C331 C -0.01804(15) 0.30431(16) 0.55693(11) 0.0301(8) Uani 1 1 d . . . . .
C332 C 0.06456(16) 0.42556(17) 0.58172(10) 0.0292(8) Uani 1 1 d . . . . .
C333 C 0.11954(17) 0.45906(19) 0.60254(11) 0.0400(9) Uani 1 1 d . . . . .
H333 H 0.153058 0.431664 0.618490 0.048 Uiso 1 1 calc R U . . .
C334 C 0.1251(2) 0.5328(2) 0.59986(14) 0.0533(11) Uani 1 1 d . . . . .
H334 H 0.162731 0.555773 0.613670 0.064 Uiso 1 1 calc R U . . .
C335 C 0.0767(2) 0.5720(2) 0.57742(15) 0.0632(13) Uani 1 1 d . . . . .
H335 H 0.080496 0.622428 0.575999 0.076 Uiso 1 1 calc R U . . .
C336 C 0.0229(2) 0.5397(2) 0.55707(16) 0.0677(14) Uani 1 1 d . . . . .
H336 H -0.010508 0.567591 0.541377 0.081 Uiso 1 1 calc R U . . .
C337 C 0.01662(18) 0.46624(19) 0.55913(13) 0.0464(10) Uani 1 1 d . . . . .
H337 H -0.021072 0.443947 0.544815 0.056 Uiso 1 1 calc R U . . .
C338 C 0.01988(17) 0.12251(17) 0.56628(11) 0.0353(8) Uani 1 1 d . . . . .
C339 C -0.0236(2) 0.0938(3) 0.58331(15) 0.0692(14) Uani 1 1 d . . . . .
H339 H -0.017413 0.096085 0.611738 0.083 Uiso 1 1 calc R U . . .
C340 C -0.0767(3) 0.0615(3) 0.55901(19) 0.0881(19) Uani 1 1 d . . . . .
H340 H -0.106084 0.041262 0.571146 0.106 Uiso 1 1 calc R U . . .
C341 C -0.0872(2) 0.0582(2) 0.51806(16) 0.0622(13) Uani 1 1 d . . . . .
H341 H -0.123647 0.036101 0.501693 0.075 Uiso 1 1 calc R U . . .
C342 C -0.0448(2) 0.0871(2) 0.50118(14) 0.0555(11) Uani 1 1 d . . . . .
H342 H -0.051457 0.084789 0.472719 0.067 Uiso 1 1 calc R U . . .
C343 C 0.00793(18) 0.1199(2) 0.52474(12) 0.0454(10) Uani 1 1 d . . . . .
H343 H 0.036441 0.141037 0.512170 0.055 Uiso 1 1 calc R U . . .
C344 C 0.14304(18) 0.08872(17) 0.61403(11) 0.0340(8) Uani 1 1 d . . . . .
C345 C 0.1353(2) 0.0250(2) 0.59287(14) 0.0608(12) Uani 1 1 d . . . . .
H345 H 0.099749 0.018266 0.570616 0.073 Uiso 1 1 calc R U . . .
C346 C 0.1785(3) -0.0284(2) 0.60375(18) 0.0776(16) Uani 1 1 d . . . . .
H346 H 0.172825 -0.071898 0.588915 0.093 Uiso 1 1 calc R U . . .
C347 C 0.2291(3) -0.0196(3) 0.63551(16) 0.0727(17) Uani 1 1 d . . . . .
H347 H 0.258257 -0.057336 0.643232 0.087 Uiso 1 1 calc R U . . .
C348 C 0.2387(2) 0.0436(3) 0.65671(14) 0.0685(14) Uani 1 1 d . . . . .
H348 H 0.274918 0.050138 0.678459 0.082 Uiso 1 1 calc R U . . .
C349 C 0.1947(2) 0.0979(2) 0.64602(12) 0.0506(11) Uani 1 1 d . . . . .
H349 H 0.200571 0.141307 0.660888 0.061 Uiso 1 1 calc R U . . .
C350 C 0.18470(14) 0.22576(16) 0.51898(9) 0.0230(7) Uani 1 1 d . . . . .
C351 C 0.17304(14) 0.29933(16) 0.51560(8) 0.0203(6) Uani 1 1 d . . . . .
C352 C 0.13602(14) 0.33024(16) 0.53736(9) 0.0223(7) Uani 1 1 d . . . . .
H352 H 0.128497 0.380231 0.535124 0.027 Uiso 1 1 calc R U . . .
C353 C 0.10963(14) 0.29007(15) 0.56235(9) 0.0209(6) Uani 1 1 d . . . . .
C354 C 0.12279(14) 0.21630(15) 0.56650(9) 0.0224(7) Uani 1 1 d . . . . .
C355 C 0.16033(15) 0.18574(16) 0.54504(9) 0.0257(7) Uani 1 1 d . . . . .
H355 H 0.169639 0.136197 0.548229 0.031 Uiso 1 1 calc R U . . .
C1 C 0.6694(2) 0.2698(3) 0.68687(17) 0.0747(15) Uani 1 1 d . . . . .
H1A H 0.658715 0.312736 0.700424 0.090 Uiso 1 1 calc R U . . .
H1B H 0.634770 0.235300 0.683051 0.090 Uiso 1 1 calc R U . . .
Cl1 Cl 0.73674(7) 0.23184(11) 0.71697(5) 0.1086(6) Uani 1 1 d . . . . .
Cl2 Cl 0.67885(7) 0.29361(10) 0.64013(5) 0.1043(5) Uani 1 1 d . . . . .
O1 O 0.19226(19) 0.5211(2) 0.19108(14) 0.0974(12) Uani 1 1 d . . . . .
C11 C 0.2167(3) 0.5550(4) 0.2284(2) 0.123(3) Uani 1 1 d . . . . .
H11M H 0.248067 0.590397 0.225581 0.148 Uiso 1 1 calc R U . . .
H11N H 0.237888 0.518975 0.248489 0.148 Uiso 1 1 calc R U . . .
C12 C 0.1673(3) 0.5931(3) 0.2441(2) 0.114(2) Uani 1 1 d . . . . .
H12M H 0.187542 0.619819 0.268692 0.172 Uiso 1 1 calc R U . . .
H12N H 0.139030 0.557614 0.250281 0.172 Uiso 1 1 calc R U . . .
H12O H 0.143787 0.626143 0.223453 0.172 Uiso 1 1 calc R U . . .
C13 C 0.2353(4) 0.4779(5) 0.1780(3) 0.141(3) Uani 1 1 d . U . . .
H13H H 0.256755 0.445315 0.200057 0.169 Uiso 1 1 calc R U . . .
H13J H 0.266899 0.508691 0.171130 0.169 Uiso 1 1 calc R U . . .
C14 C 0.2012(4) 0.4343(4) 0.1409(2) 0.131(3) Uani 1 1 d . . . . .
H14A H 0.231547 0.411218 0.129186 0.196 Uiso 1 1 calc R U . . .
H14B H 0.174657 0.466071 0.120753 0.196 Uiso 1 1 calc R U . . .
H14C H 0.175626 0.397768 0.148920 0.196 Uiso 1 1 calc R U . . .
B1 B 0.61974(18) 0.2466(2) 0.40533(11) 0.0281(8) Uani 1 1 d . . . . .
C11A C 0.63202(15) 0.22074(16) 0.45289(10) 0.0289(7) Uani 1 1 d . . . . .
C12A C 0.67862(17) 0.2509(2) 0.48418(11) 0.0372(8) Uani 1 1 d . . . . .
H12P H 0.706062 0.284479 0.477541 0.045 Uiso 1 1 calc R U . . .
C13A C 0.6865(2) 0.2339(2) 0.52445(12) 0.0475(10) Uani 1 1 d . . . . .
H13A H 0.718450 0.256291 0.544754 0.057 Uiso 1 1 calc R U . . .
C14A C 0.6483(2) 0.1845(2) 0.53520(12) 0.0497(11) Uani 1 1 d . . . . .
H14D H 0.653585 0.172654 0.562799 0.060 Uiso 1 1 calc R U . . .
C15A C 0.60263(19) 0.1529(2) 0.50559(11) 0.0417(9) Uani 1 1 d . . . . .
H15A H 0.575778 0.119080 0.512646 0.050 Uiso 1 1 calc R U . . .
C16A C 0.59506(16) 0.16997(18) 0.46501(11) 0.0341(8) Uani 1 1 d . . . . .
H16A H 0.563690 0.146212 0.444945 0.041 Uiso 1 1 calc R U . . .
C21A C 0.68687(16) 0.26018(17) 0.39505(10) 0.0298(8) Uani 1 1 d . . . . .
C22A C 0.73816(17) 0.21689(19) 0.41034(12) 0.0405(9) Uani 1 1 d . . . . .
H22M H 0.735116 0.178491 0.427762 0.049 Uiso 1 1 calc R U . . .
C23A C 0.79422(18) 0.2282(2) 0.40084(14) 0.0504(11) Uani 1 1 d . . . . .
H23A H 0.828652 0.197883 0.412048 0.060 Uiso 1 1 calc R U . . .
C24A C 0.7997(2) 0.2828(2) 0.37539(14) 0.0553(12) Uani 1 1 d . . . . .
H24A H 0.837758 0.290120 0.368776 0.066 Uiso 1 1 calc R U . . .
C25A C 0.75073(19) 0.3260(2) 0.35982(12) 0.0471(10) Uani 1 1 d . . . . .
H25A H 0.754323 0.363931 0.342268 0.057 Uiso 1 1 calc R U . . .
C26A C 0.69507(17) 0.3151(2) 0.36938(10) 0.0375(8) Uani 1 1 d . . . . .
H26A H 0.661252 0.346145 0.358047 0.045 Uiso 1 1 calc R U . . .
C31A C 0.58057(16) 0.18387(18) 0.37562(10) 0.0319(8) Uani 1 1 d . . . . .
C32A C 0.60861(18) 0.12876(18) 0.35994(10) 0.0382(9) Uani 1 1 d . . . . .
H32A H 0.652251 0.130210 0.363985 0.046 Uiso 1 1 calc R U . . .
C33A C 0.5753(2) 0.0713(2) 0.33847(12) 0.0530(11) Uani 1 1 d . . . . .
H33A H 0.596432 0.034574 0.328526 0.064 Uiso 1 1 calc R U . . .
C34A C 0.5122(2) 0.0681(2) 0.33179(13) 0.0586(12) Uani 1 1 d . . . . .
H34A H 0.489436 0.028819 0.317626 0.070 Uiso 1 1 calc R U . . .
C35A C 0.4821(2) 0.1224(2) 0.34581(12) 0.0530(11) Uani 1 1 d . . . . .
H35A H 0.438296 0.121029 0.340959 0.064 Uiso 1 1 calc R U . . .
C36A C 0.51557(17) 0.1789(2) 0.36690(11) 0.0418(9) Uani 1 1 d . . . . .
H36A H 0.493746 0.216021 0.375932 0.050 Uiso 1 1 calc R U . . .
C41A C 0.58264(15) 0.32382(18) 0.39784(10) 0.0312(8) Uani 1 1 d . . . . .
C42A C 0.54620(17) 0.3455(2) 0.35969(11) 0.0396(9) Uani 1 1 d . . . . .
H42A H 0.536897 0.311692 0.338287 0.048 Uiso 1 1 calc R U . . .
C43A C 0.52298(19) 0.4151(2) 0.35189(13) 0.0486(10) Uani 1 1 d . . . . .
H43A H 0.498719 0.427910 0.325582 0.058 Uiso 1 1 calc R U . . .
C44A C 0.53549(19) 0.4648(2) 0.38249(14) 0.0478(10) Uani 1 1 d . . . . .
H44A H 0.520398 0.512248 0.377318 0.057 Uiso 1 1 calc R U . . .
C45A C 0.56975(18) 0.4456(2) 0.42046(13) 0.0449(10) Uani 1 1 d . . . . .
H45A H 0.578003 0.479647 0.441771 0.054 Uiso 1 1 calc R U . . .
C46A C 0.59251(16) 0.37625(18) 0.42783(11) 0.0366(8) Uani 1 1 d . . . . .
H46A H 0.615808 0.364030 0.454469 0.044 Uiso 1 1 calc R U . . .
B2 B -0.0249(2) 0.2041(2) 0.21902(12) 0.0376(10) Uani 1 1 d . . . . .
C11B C -0.04861(17) 0.2040(2) 0.26037(11) 0.0398(9) Uani 1 1 d . . . . .
C12B C -0.05714(17) 0.2651(2) 0.28073(11) 0.0432(9) Uani 1 1 d . . . . .
H12Q H -0.046350 0.309750 0.271401 0.052 Uiso 1 1 calc R U . . .
C13B C -0.08063(19) 0.2647(3) 0.31410(12) 0.0509(11) Uani 1 1 d . . . . .
H13B H -0.086222 0.308149 0.326929 0.061 Uiso 1 1 calc R U . . .
C14B C -0.0958(2) 0.1998(3) 0.32843(13) 0.0635(13) Uani 1 1 d . . . . .
H14E H -0.110615 0.198291 0.351804 0.076 Uiso 1 1 calc R U . . .
C15B C -0.0894(2) 0.1377(3) 0.30868(13) 0.0610(12) Uani 1 1 d . . . . .
H15B H -0.100304 0.093166 0.318095 0.073 Uiso 1 1 calc R U . . .
C16B C -0.06699(19) 0.1403(2) 0.27494(12) 0.0496(10) Uani 1 1 d . . . . .
H16B H -0.063973 0.097040 0.261159 0.060 Uiso 1 1 calc R U . . .
C21B C -0.08966(17) 0.1971(2) 0.18228(10) 0.0391(9) Uani 1 1 d . . . . .
C22B C -0.1294(2) 0.2549(2) 0.16970(12) 0.0501(10) Uani 1 1 d . . . . .
H22N H -0.117380 0.300249 0.181674 0.060 Uiso 1 1 calc R U . . .
C23B C -0.1861(2) 0.2491(3) 0.14037(13) 0.0585(12) Uani 1 1 d . . . . .
H23B H -0.211214 0.290243 0.132211 0.070 Uiso 1 1 calc R U . . .
C24B C -0.2054(2) 0.1841(3) 0.12331(13) 0.0642(13) Uani 1 1 d . . . . .
H24B H -0.244000 0.180011 0.103273 0.077 Uiso 1 1 calc R U . . .
C25B C -0.1686(2) 0.1245(3) 0.13533(12) 0.0546(11) Uani 1 1 d . . . . .
H25B H -0.182177 0.079001 0.124073 0.066 Uiso 1 1 calc R U . . .
C26B C -0.11140(18) 0.1315(2) 0.16407(11) 0.0441(9) Uani 1 1 d . . . . .
H26B H -0.086170 0.090210 0.171630 0.053 Uiso 1 1 calc R U . . .
C31B C 0.01491(18) 0.2758(2) 0.21567(11) 0.0403(9) Uani 1 1 d . . . . .
C32B C 0.06403(18) 0.2974(2) 0.24802(13) 0.0477(10) Uani 1 1 d . . . . .
H32B H 0.071922 0.271979 0.272815 0.057 Uiso 1 1 calc R U . . .
C33B C 0.1019(2) 0.3549(2) 0.24520(14) 0.0566(12) Uani 1 1 d . . . . .
H33B H 0.134484 0.368350 0.268100 0.068 Uiso 1 1 calc R U . . .
C34B C 0.0928(2) 0.3926(2) 0.20982(16) 0.0613(13) Uani 1 1 d . . . . .
H34B H 0.118804 0.431889 0.208072 0.074 Uiso 1 1 calc R U . . .
C35B C 0.0451(2) 0.3725(2) 0.17680(15) 0.0618(12) Uani 1 1 d . . . . .
H35B H 0.038314 0.397445 0.151917 0.074 Uiso 1 1 calc R U . . .
C36B C 0.0070(2) 0.3152(2) 0.18021(13) 0.0493(10) Uani 1 1 d . . . . .
H36B H -0.025811 0.302455 0.157300 0.059 Uiso 1 1 calc R U . . .
C41B C 0.02384(17) 0.1386(2) 0.21922(11) 0.0396(9) Uani 1 1 d . . . . .
C42B C 0.0584(2) 0.1035(3) 0.25384(13) 0.0608(12) Uani 1 1 d . . . . .
H42B H 0.051172 0.115432 0.279021 0.073 Uiso 1 1 calc R U . . .
C43B C 0.1022(2) 0.0526(3) 0.25334(16) 0.0753(15) Uani 1 1 d . . . . .
H43B H 0.124168 0.030144 0.277874 0.090 Uiso 1 1 calc R U . . .
C44B C 0.1150(2) 0.0335(3) 0.21762(16) 0.0648(13) Uani 1 1 d . . . . .
H44B H 0.145002 -0.002074 0.217178 0.078 Uiso 1 1 calc R U . . .
C45B C 0.08291(19) 0.0674(2) 0.18281(14) 0.0522(11) Uani 1 1 d . . . . .
H45B H 0.091111 0.055942 0.157861 0.063 Uiso 1 1 calc R U . . .
C46B C 0.03855(18) 0.1185(2) 0.18394(12) 0.0464(10) Uani 1 1 d . . . . .
H46B H 0.017063 0.141060 0.159344 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C101 2.019(3) . yes
Au1 P1 2.626(4) . yes
Au1 P2 2.332(2) . yes
Au2 C201 2.044(3) . yes
Au2 P3 2.7994(8) . yes
Au2 P4 2.3072(8) . yes
Au1' C101 2.076(4) . yes
Au1' P1 2.403(4) . yes
Au1' P2 2.446(3) . yes
Au2' C201 2.083(4) . yes
Au2' P3 2.264(3) . yes
Au2' P4 2.772(4) . yes
N11 C101 1.349(4) . ?
N11 C102 1.385(4) . ?
N11 C104 1.445(4) . ?
N12 C101 1.359(4) . ?
N12 C103 1.384(4) . ?
N12 C116 1.444(4) . ?
C102 H102 0.9500 . ?
C102 C103 1.340(5) . ?
C103 H103 0.9500 . ?
C104 C105 1.399(5) . ?
C104 C109 1.376(5) . ?
C105 C106 1.399(5) . ?
C105 C110 1.516(5) . ?
C106 H106 0.9500 . ?
C106 C107 1.365(6) . ?
C107 H107 0.9500 . ?
C107 C108 1.378(6) . ?
C108 H108 0.9500 . ?
C108 C109 1.403(5) . ?
C109 C113 1.517(5) . ?
C110 H110 1.0000 . ?
C110 C111 1.509(6) . ?
C110 C112 1.532(5) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H113 1.0000 . ?
C113 C114 1.523(6) . ?
C113 C115 1.515(5) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C116 C117 1.392(5) . ?
C116 C121 1.396(5) . ?
C117 C118 1.387(5) . ?
C117 C122 1.515(5) . ?
C118 H118 0.9500 . ?
C118 C119 1.368(6) . ?
C119 H119 0.9500 . ?
C119 C120 1.375(6) . ?
C120 H120 0.9500 . ?
C120 C121 1.393(5) . ?
C121 C125 1.517(5) . ?
C122 H122 1.0000 . ?
C122 C123 1.522(6) . ?
C122 C124 1.526(6) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H125 1.0000 . ?
C125 C126 1.520(5) . ?
C125 C127 1.516(6) . ?
C126 H12G 0.9800 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C127 H12J 0.9800 . ?
C127 H12K 0.9800 . ?
C127 H12L 0.9800 . ?
N21 C201 1.359(4) . ?
N21 C202 1.389(5) . ?
N21 C204 1.429(5) . ?
N22 C201 1.340(4) . ?
N22 C203 1.384(4) . ?
N22 C216 1.447(4) . ?
C202 H202 0.9500 . ?
C202 C203 1.329(5) . ?
C203 H203 0.9500 . ?
C204 C205 1.406(7) . ?
C204 C209 1.403(6) . ?
C205 C206 1.406(7) . ?
C205 C210 1.518(7) . ?
C206 H206 0.9500 . ?
C206 C207 1.379(9) . ?
C207 H207 0.9500 . ?
C207 C208 1.366(9) . ?
C208 H208 0.9500 . ?
C208 C209 1.390(8) . ?
C209 C213 1.513(8) . ?
C210 H210 1.0000 . ?
C210 C211 1.519(7) . ?
C210 C212 1.540(6) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C213 H213 1.0000 . ?
C213 C214 1.525(7) . ?
C213 C215 1.512(6) . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C215 H21J 0.9800 . ?
C215 H21K 0.9800 . ?
C215 H21L 0.9800 . ?
C216 C217 1.389(5) . ?
C216 C221 1.390(5) . ?
C217 C218 1.401(6) . ?
C217 C222 1.518(6) . ?
C218 H218 0.9500 . ?
C218 C219 1.375(6) . ?
C219 H219 0.9500 . ?
C219 C220 1.372(6) . ?
C220 H220 0.9500 . ?
C220 C221 1.389(6) . ?
C221 C225 1.519(6) . ?
C222 H222 1.0000 . ?
C222 C223 1.497(7) . ?
C222 C224 1.518(6) . ?
C223 H22A 0.9800 . ?
C223 H22B 0.9800 . ?
C223 H22C 0.9800 . ?
C224 H22D 0.9800 . ?
C224 H22E 0.9800 . ?
C224 H22F 0.9800 . ?
C225 H225 1.0000 . ?
C225 C226 1.507(6) . ?
C225 C227 1.504(6) . ?
C226 H22G 0.9800 . ?
C226 H22H 0.9800 . ?
C226 H22I 0.9800 . ?
C227 H22J 0.9800 . ?
C227 H22K 0.9800 . ?
C227 H22L 0.9800 . ?
P1 C301 1.823(4) . ?
P1 C307 1.816(3) . ?
P1 C350 1.842(3) . ?
P2 C313 1.809(3) . ?
P2 C319 1.813(3) . ?
P2 C351 1.832(3) . ?
P3 C331 1.830(4) . ?
P3 C332 1.824(3) . ?
P3 C353 1.838(3) . ?
P4 C338 1.815(4) . ?
P4 C344 1.812(3) . ?
P4 C354 1.827(3) . ?
C301 C302 1.383(5) . ?
C301 C306 1.379(5) . ?
C302 H302 0.9500 . ?
C302 C303 1.383(6) . ?
C303 H303 0.9500 . ?
C303 C304 1.365(6) . ?
C304 H304 0.9500 . ?
C304 C305 1.372(6) . ?
C305 H305 0.9500 . ?
C305 C306 1.381(6) . ?
C306 H306 0.9500 . ?
C307 C308 1.381(5) . ?
C307 C312 1.390(5) . ?
C308 H308 0.9500 . ?
C308 C309 1.400(5) . ?
C309 H309 0.9500 . ?
C309 C310 1.368(6) . ?
C310 H310 0.9500 . ?
C310 C311 1.381(6) . ?
C311 H311 0.9500 . ?
C311 C312 1.377(5) . ?
C312 H312 0.9500 . ?
C313 C314 1.383(5) . ?
C313 C318 1.395(4) . ?
C314 H314 0.9500 . ?
C314 C315 1.381(5) . ?
C315 H315 0.9500 . ?
C315 C316 1.383(5) . ?
C316 H316 0.9500 . ?
C316 C317 1.381(6) . ?
C317 H317 0.9500 . ?
C317 C318 1.371(5) . ?
C318 H318 0.9500 . ?
C319 C320 1.390(5) . ?
C319 C324 1.388(4) . ?
C320 H320 0.9500 . ?
C320 C321 1.380(5) . ?
C321 H321 0.9500 . ?
C321 C322 1.377(5) . ?
C322 H322 0.9500 . ?
C322 C323 1.370(5) . ?
C323 H323 0.9500 . ?
C323 C324 1.388(5) . ?
C324 H324 0.9500 . ?
C326 H326 0.9500 . ?
C326 C327 1.394(6) . ?
C326 C331 1.391(5) . ?
C327 H327 0.9500 . ?
C327 C328 1.357(7) . ?
C328 H328 0.9500 . ?
C328 C329 1.379(6) . ?
C329 H329 0.9500 . ?
C329 C330 1.385(5) . ?
C330 H330 0.9500 . ?
C330 C331 1.375(5) . ?
C332 C333 1.393(5) . ?
C332 C337 1.371(5) . ?
C333 H333 0.9500 . ?
C333 C334 1.390(5) . ?
C334 H334 0.9500 . ?
C334 C335 1.362(6) . ?
C335 H335 0.9500 . ?
C335 C336 1.358(6) . ?
C336 H336 0.9500 . ?
C336 C337 1.386(5) . ?
C337 H337 0.9500 . ?
C338 C339 1.377(5) . ?
C338 C343 1.381(5) . ?
C339 H339 0.9500 . ?
C339 C340 1.391(7) . ?
C340 H340 0.9500 . ?
C340 C341 1.364(7) . ?
C341 H341 0.9500 . ?
C341 C342 1.355(6) . ?
C342 H342 0.9500 . ?
C342 C343 1.381(6) . ?
C343 H343 0.9500 . ?
C344 C345 1.382(5) . ?
C344 C349 1.373(5) . ?
C345 H345 0.9500 . ?
C345 C346 1.371(6) . ?
C346 H346 0.9500 . ?
C346 C347 1.352(7) . ?
C347 H347 0.9500 . ?
C347 C348 1.374(7) . ?
C348 H348 0.9500 . ?
C348 C349 1.392(6) . ?
C349 H349 0.9500 . ?
C350 C351 1.400(4) . ?
C350 C355 1.390(4) . ?
C351 C352 1.387(4) . ?
C352 H352 0.9500 . ?
C352 C353 1.390(4) . ?
C353 C354 1.411(4) . ?
C354 C355 1.385(4) . ?
C355 H355 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 Cl1 1.732(5) . ?
C1 Cl2 1.736(5) . ?
O1 C11 1.400(8) . ?
O1 C13 1.423(8) . ?
C11 H11M 0.9900 . ?
C11 H11N 0.9900 . ?
C11 C12 1.534(9) . ?
C12 H12M 0.9800 . ?
C12 H12N 0.9800 . ?
C12 H12O 0.9800 . ?
C13 H13H 0.9900 . ?
C13 H13J 0.9900 . ?
C13 C14 1.532(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
B1 C11A 1.656(5) . ?
B1 C21A 1.657(5) . ?
B1 C31A 1.644(5) . ?
B1 C41A 1.651(5) . ?
C11A C12A 1.397(5) . ?
C11A C16A 1.397(5) . ?
C12A H12P 0.9500 . ?
C12A C13A 1.385(5) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.378(6) . ?
C14A H14D 0.9500 . ?
C14A C15A 1.365(6) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.396(5) . ?
C16A H16A 0.9500 . ?
C21A C22A 1.387(5) . ?
C21A C26A 1.399(5) . ?
C22A H22M 0.9500 . ?
C22A C23A 1.398(5) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.373(6) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.351(6) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.389(5) . ?
C26A H26A 0.9500 . ?
C31A C32A 1.391(5) . ?
C31A C36A 1.408(5) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.398(5) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.371(6) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.378(6) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.381(5) . ?
C36A H36A 0.9500 . ?
C41A C42A 1.402(5) . ?
C41A C46A 1.397(5) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.401(5) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.374(6) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.369(6) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.392(5) . ?
C46A H46A 0.9500 . ?
B2 C11B 1.649(5) . ?
B2 C21B 1.648(6) . ?
B2 C31B 1.633(6) . ?
B2 C41B 1.642(6) . ?
C11B C12B 1.380(5) . ?
C11B C16B 1.399(5) . ?
C12B H12Q 0.9500 . ?
C12B C13B 1.388(5) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.388(6) . ?
C14B H14E 0.9500 . ?
C14B C15B 1.373(6) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.386(5) . ?
C16B H16B 0.9500 . ?
C21B C22B 1.393(6) . ?
C21B C26B 1.403(5) . ?
C22B H22N 0.9500 . ?
C22B C23B 1.393(6) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.368(7) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.382(7) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.394(5) . ?
C26B H26B 0.9500 . ?
C31B C32B 1.394(5) . ?
C31B C36B 1.394(5) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.390(6) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.373(6) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.382(7) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.394(6) . ?
C36B H36B 0.9500 . ?
C41B C42B 1.394(5) . ?
C41B C46B 1.393(5) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.373(6) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.382(6) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.372(6) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.388(6) . ?
C46B H46B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C101 Au1 P1 130.5(2) . . ?
C101 Au1 P2 149.9(3) . . ?
P2 Au1 P1 79.57(8) . . ?
C201 Au2 P3 122.71(9) . . ?
C201 Au2 P4 160.05(10) . . ?
P4 Au2 P3 77.15(3) . . ?
C101 Au1' P1 141.2(2) . . ?
C101 Au1' P2 136.5(2) . . ?
P1 Au1' P2 81.99(7) . . ?
C201 Au2' P3 157.8(3) . . ?
C201 Au2' P4 123.4(2) . . ?
P3 Au2' P4 78.40(9) . . ?
C101 N11 C102 111.1(3) . . ?
C101 N11 C104 124.7(3) . . ?
C102 N11 C104 124.2(3) . . ?
C101 N12 C103 110.7(3) . . ?
C101 N12 C116 126.9(3) . . ?
C103 N12 C116 121.9(3) . . ?
N11 C101 Au1 130.1(3) . . ?
N11 C101 Au1' 123.7(2) . . ?
N11 C101 N12 104.6(3) . . ?
N12 C101 Au1 124.9(3) . . ?
N12 C101 Au1' 131.6(3) . . ?
N11 C102 H102 126.6 . . ?
C103 C102 N11 106.7(3) . . ?
C103 C102 H102 126.6 . . ?
N12 C103 H103 126.5 . . ?
C102 C103 N12 106.9(3) . . ?
C102 C103 H103 126.5 . . ?
C105 C104 N11 118.3(3) . . ?
C109 C104 N11 118.1(3) . . ?
C109 C104 C105 123.6(3) . . ?
C104 C105 C110 122.4(3) . . ?
C106 C105 C104 116.7(3) . . ?
C106 C105 C110 120.9(3) . . ?
C105 C106 H106 119.6 . . ?
C107 C106 C105 120.8(4) . . ?
C107 C106 H106 119.6 . . ?
C106 C107 H107 119.3 . . ?
C106 C107 C108 121.4(4) . . ?
C108 C107 H107 119.3 . . ?
C107 C108 H108 120.0 . . ?
C107 C108 C109 119.9(4) . . ?
C109 C108 H108 120.0 . . ?
C104 C109 C108 117.5(4) . . ?
C104 C109 C113 122.7(3) . . ?
C108 C109 C113 119.7(4) . . ?
C105 C110 H110 107.3 . . ?
C105 C110 C112 112.4(3) . . ?
C111 C110 C105 111.4(3) . . ?
C111 C110 H110 107.3 . . ?
C111 C110 C112 110.8(4) . . ?
C112 C110 H110 107.3 . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C109 C113 H113 107.8 . . ?
C109 C113 C114 111.2(3) . . ?
C114 C113 H113 107.8 . . ?
C115 C113 C109 110.6(3) . . ?
C115 C113 H113 107.8 . . ?
C115 C113 C114 111.4(3) . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C115 H11J 109.5 . . ?
C113 C115 H11K 109.5 . . ?
C113 C115 H11L 109.5 . . ?
H11J C115 H11K 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C117 C116 N12 117.5(3) . . ?
C117 C116 C121 122.8(3) . . ?
C121 C116 N12 119.6(3) . . ?
C116 C117 C122 122.1(3) . . ?
C118 C117 C116 117.8(4) . . ?
C118 C117 C122 120.1(4) . . ?
C117 C118 H118 119.6 . . ?
C119 C118 C117 120.8(4) . . ?
C119 C118 H118 119.6 . . ?
C118 C119 H119 119.7 . . ?
C118 C119 C120 120.5(4) . . ?
C120 C119 H119 119.7 . . ?
C119 C120 H120 119.3 . . ?
C119 C120 C121 121.5(4) . . ?
C121 C120 H120 119.3 . . ?
C116 C121 C125 122.5(3) . . ?
C120 C121 C116 116.6(4) . . ?
C120 C121 C125 120.9(3) . . ?
C117 C122 H122 107.9 . . ?
C117 C122 C123 111.2(4) . . ?
C117 C122 C124 110.6(3) . . ?
C123 C122 H122 107.9 . . ?
C123 C122 C124 111.3(3) . . ?
C124 C122 H122 107.9 . . ?
C122 C123 H12A 109.5 . . ?
C122 C123 H12B 109.5 . . ?
C122 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C122 C124 H12D 109.5 . . ?
C122 C124 H12E 109.5 . . ?
C122 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C121 C125 H125 107.6 . . ?
C121 C125 C126 112.8(3) . . ?
C126 C125 H125 107.6 . . ?
C127 C125 C121 111.3(3) . . ?
C127 C125 H125 107.6 . . ?
C127 C125 C126 109.7(3) . . ?
C125 C126 H12G 109.5 . . ?
C125 C126 H12H 109.5 . . ?
C125 C126 H12I 109.5 . . ?
H12G C126 H12H 109.5 . . ?
H12G C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
C125 C127 H12J 109.5 . . ?
C125 C127 H12K 109.5 . . ?
C125 C127 H12L 109.5 . . ?
H12J C127 H12K 109.5 . . ?
H12J C127 H12L 109.5 . . ?
H12K C127 H12L 109.5 . . ?
C201 N21 C202 110.3(3) . . ?
C201 N21 C204 125.6(3) . . ?
C202 N21 C204 124.1(3) . . ?
C201 N22 C203 111.9(3) . . ?
C201 N22 C216 124.6(3) . . ?
C203 N22 C216 123.5(3) . . ?
N21 C201 Au2 131.4(3) . . ?
N21 C201 Au2' 119.0(3) . . ?
N22 C201 Au2 124.3(2) . . ?
N22 C201 Au2' 132.5(3) . . ?
N22 C201 N21 104.2(3) . . ?
N21 C202 H202 126.3 . . ?
C203 C202 N21 107.4(3) . . ?
C203 C202 H202 126.3 . . ?
N22 C203 H203 126.9 . . ?
C202 C203 N22 106.2(3) . . ?
C202 C203 H203 126.9 . . ?
C205 C204 N21 117.5(4) . . ?
C209 C204 N21 117.9(4) . . ?
C209 C204 C205 124.6(4) . . ?
C204 C205 C206 116.1(5) . . ?
C204 C205 C210 122.5(4) . . ?
C206 C205 C210 121.4(5) . . ?
C205 C206 H206 120.0 . . ?
C207 C206 C205 119.9(6) . . ?
C207 C206 H206 120.0 . . ?
C206 C207 H207 118.9 . . ?
C208 C207 C206 122.1(6) . . ?
C208 C207 H207 118.9 . . ?
C207 C208 H208 119.3 . . ?
C207 C208 C209 121.4(6) . . ?
C209 C208 H208 119.3 . . ?
C204 C209 C213 122.6(4) . . ?
C208 C209 C204 115.8(6) . . ?
C208 C209 C213 121.6(5) . . ?
C205 C210 H210 107.0 . . ?
C205 C210 C211 114.2(5) . . ?
C205 C210 C212 111.7(4) . . ?
C211 C210 H210 107.0 . . ?
C211 C210 C212 109.4(4) . . ?
C212 C210 H210 107.0 . . ?
C210 C211 H21A 109.5 . . ?
C210 C211 H21B 109.5 . . ?
C210 C211 H21C 109.5 . . ?
H21A C211 H21B 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C210 C212 H21D 109.5 . . ?
C210 C212 H21E 109.5 . . ?
C210 C212 H21F 109.5 . . ?
H21D C212 H21E 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
C209 C213 H213 107.0 . . ?
C209 C213 C214 112.3(5) . . ?
C214 C213 H213 107.0 . . ?
C215 C213 C209 113.3(5) . . ?
C215 C213 H213 107.0 . . ?
C215 C213 C214 110.0(5) . . ?
C213 C214 H21G 109.5 . . ?
C213 C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21G C214 H21H 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C213 C215 H21J 109.5 . . ?
C213 C215 H21K 109.5 . . ?
C213 C215 H21L 109.5 . . ?
H21J C215 H21K 109.5 . . ?
H21J C215 H21L 109.5 . . ?
H21K C215 H21L 109.5 . . ?
C217 C216 N22 117.9(3) . . ?
C217 C216 C221 124.3(4) . . ?
C221 C216 N22 117.7(3) . . ?
C216 C217 C218 116.0(4) . . ?
C216 C217 C222 122.2(4) . . ?
C218 C217 C222 121.8(4) . . ?
C217 C218 H218 119.6 . . ?
C219 C218 C217 120.8(4) . . ?
C219 C218 H218 119.6 . . ?
C218 C219 H219 119.2 . . ?
C220 C219 C218 121.5(4) . . ?
C220 C219 H219 119.2 . . ?
C219 C220 H220 119.9 . . ?
C219 C220 C221 120.2(4) . . ?
C221 C220 H220 119.9 . . ?
C216 C221 C225 121.8(3) . . ?
C220 C221 C216 117.2(4) . . ?
C220 C221 C225 121.0(4) . . ?
C217 C222 H222 106.9 . . ?
C223 C222 C217 111.4(4) . . ?
C223 C222 H222 106.9 . . ?
C223 C222 C224 110.5(4) . . ?
C224 C222 C217 114.0(5) . . ?
C224 C222 H222 106.9 . . ?
C222 C223 H22A 109.5 . . ?
C222 C223 H22B 109.5 . . ?
C222 C223 H22C 109.5 . . ?
H22A C223 H22B 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
C222 C224 H22D 109.5 . . ?
C222 C224 H22E 109.5 . . ?
C222 C224 H22F 109.5 . . ?
H22D C224 H22E 109.5 . . ?
H22D C224 H22F 109.5 . . ?
H22E C224 H22F 109.5 . . ?
C221 C225 H225 107.0 . . ?
C226 C225 C221 110.7(4) . . ?
C226 C225 H225 107.0 . . ?
C227 C225 C221 113.3(3) . . ?
C227 C225 H225 107.0 . . ?
C227 C225 C226 111.6(4) . . ?
C225 C226 H22G 109.5 . . ?
C225 C226 H22H 109.5 . . ?
C225 C226 H22I 109.5 . . ?
H22G C226 H22H 109.5 . . ?
H22G C226 H22I 109.5 . . ?
H22H C226 H22I 109.5 . . ?
C225 C227 H22J 109.5 . . ?
C225 C227 H22K 109.5 . . ?
C225 C227 H22L 109.5 . . ?
H22J C227 H22K 109.5 . . ?
H22J C227 H22L 109.5 . . ?
H22K C227 H22L 109.5 . . ?
C301 P1 Au1 109.37(12) . . ?
C301 P1 Au1' 110.77(13) . . ?
C301 P1 C350 101.69(15) . . ?
C307 P1 Au1 129.68(13) . . ?
C307 P1 Au1' 126.25(14) . . ?
C307 P1 C301 105.81(16) . . ?
C307 P1 C350 103.93(14) . . ?
C350 P1 Au1 102.86(11) . . ?
C350 P1 Au1' 105.56(12) . . ?
C313 P2 Au1 103.75(11) . . ?
C313 P2 Au1' 104.40(12) . . ?
C313 P2 C319 106.31(15) . . ?
C313 P2 C351 104.09(14) . . ?
C319 P2 Au1 126.02(14) . . ?
C319 P2 Au1' 130.54(13) . . ?
C319 P2 C351 103.88(13) . . ?
C351 P2 Au1 110.84(14) . . ?
C351 P2 Au1' 105.04(13) . . ?
C331 P3 Au2 100.62(10) . . ?
C331 P3 Au2' 106.42(13) . . ?
C331 P3 C353 100.90(14) . . ?
C332 P3 Au2 141.22(11) . . ?
C332 P3 Au2' 128.05(16) . . ?
C332 P3 C331 105.30(15) . . ?
C332 P3 C353 103.39(13) . . ?
C353 P3 Au2 99.38(10) . . ?
C353 P3 Au2' 109.60(14) . . ?
C338 P4 Au2 114.53(11) . . ?
C338 P4 Au2' 115.73(13) . . ?
C338 P4 C354 105.39(15) . . ?
C344 P4 Au2 115.88(12) . . ?
C344 P4 Au2' 126.70(14) . . ?
C344 P4 C338 104.57(17) . . ?
C344 P4 C354 103.55(14) . . ?
C354 P4 Au2 111.78(10) . . ?
C354 P4 Au2' 97.99(12) . . ?
C302 C301 P1 118.6(3) . . ?
C306 C301 P1 123.0(3) . . ?
C306 C301 C302 118.3(4) . . ?
C301 C302 H302 119.8 . . ?
C301 C302 C303 120.5(4) . . ?
C303 C302 H302 119.8 . . ?
C302 C303 H303 119.7 . . ?
C304 C303 C302 120.6(4) . . ?
C304 C303 H303 119.7 . . ?
C303 C304 H304 120.2 . . ?
C303 C304 C305 119.5(4) . . ?
C305 C304 H304 120.2 . . ?
C304 C305 H305 119.9 . . ?
C304 C305 C306 120.2(4) . . ?
C306 C305 H305 119.9 . . ?
C301 C306 C305 120.8(4) . . ?
C301 C306 H306 119.6 . . ?
C305 C306 H306 119.6 . . ?
C308 C307 P1 122.4(3) . . ?
C308 C307 C312 119.3(3) . . ?
C312 C307 P1 118.0(3) . . ?
C307 C308 H308 120.1 . . ?
C307 C308 C309 119.9(4) . . ?
C309 C308 H308 120.1 . . ?
C308 C309 H309 120.1 . . ?
C310 C309 C308 119.9(4) . . ?
C310 C309 H309 120.1 . . ?
C309 C310 H310 119.7 . . ?
C309 C310 C311 120.6(4) . . ?
C311 C310 H310 119.7 . . ?
C310 C311 H311 120.2 . . ?
C312 C311 C310 119.7(4) . . ?
C312 C311 H311 120.2 . . ?
C307 C312 H312 119.7 . . ?
C311 C312 C307 120.6(4) . . ?
C311 C312 H312 119.7 . . ?
C314 C313 P2 123.5(2) . . ?
C314 C313 C318 118.7(3) . . ?
C318 C313 P2 117.7(3) . . ?
C313 C314 H314 119.8 . . ?
C315 C314 C313 120.4(3) . . ?
C315 C314 H314 119.8 . . ?
C314 C315 H315 119.9 . . ?
C314 C315 C316 120.2(4) . . ?
C316 C315 H315 119.9 . . ?
C315 C316 H316 120.1 . . ?
C317 C316 C315 119.7(4) . . ?
C317 C316 H316 120.1 . . ?
C316 C317 H317 120.0 . . ?
C318 C317 C316 120.1(3) . . ?
C318 C317 H317 120.0 . . ?
C313 C318 H318 119.6 . . ?
C317 C318 C313 120.9(3) . . ?
C317 C318 H318 119.6 . . ?
C320 C319 P2 118.3(2) . . ?
C324 C319 P2 122.4(3) . . ?
C324 C319 C320 119.3(3) . . ?
C319 C320 H320 119.8 . . ?
C321 C320 C319 120.5(3) . . ?
C321 C320 H320 119.8 . . ?
C320 C321 H321 120.1 . . ?
C322 C321 C320 119.8(3) . . ?
C322 C321 H321 120.1 . . ?
C321 C322 H322 119.9 . . ?
C323 C322 C321 120.2(3) . . ?
C323 C322 H322 119.9 . . ?
C322 C323 H323 119.7 . . ?
C322 C323 C324 120.6(3) . . ?
C324 C323 H323 119.7 . . ?
C319 C324 H324 120.2 . . ?
C323 C324 C319 119.6(3) . . ?
C323 C324 H324 120.2 . . ?
C327 C326 H326 120.1 . . ?
C331 C326 H326 120.1 . . ?
C331 C326 C327 119.8(4) . . ?
C326 C327 H327 119.6 . . ?
C328 C327 C326 120.8(4) . . ?
C328 C327 H327 119.6 . . ?
C327 C328 H328 120.1 . . ?
C327 C328 C329 119.8(4) . . ?
C329 C328 H328 120.1 . . ?
C328 C329 H329 120.1 . . ?
C328 C329 C330 119.9(4) . . ?
C330 C329 H329 120.1 . . ?
C329 C330 H330 119.5 . . ?
C331 C330 C329 121.0(4) . . ?
C331 C330 H330 119.5 . . ?
C326 C331 P3 117.5(3) . . ?
C330 C331 P3 123.7(3) . . ?
C330 C331 C326 118.7(4) . . ?
C333 C332 P3 117.5(3) . . ?
C337 C332 P3 123.2(3) . . ?
C337 C332 C333 119.1(3) . . ?
C332 C333 H333 120.2 . . ?
C334 C333 C332 119.7(4) . . ?
C334 C333 H333 120.2 . . ?
C333 C334 H334 120.0 . . ?
C335 C334 C333 120.0(4) . . ?
C335 C334 H334 120.0 . . ?
C334 C335 H335 119.7 . . ?
C336 C335 C334 120.6(4) . . ?
C336 C335 H335 119.7 . . ?
C335 C336 H336 119.9 . . ?
C335 C336 C337 120.2(4) . . ?
C337 C336 H336 119.9 . . ?
C332 C337 C336 120.3(4) . . ?
C332 C337 H337 119.8 . . ?
C336 C337 H337 119.8 . . ?
C339 C338 P4 118.5(3) . . ?
C339 C338 C343 117.9(4) . . ?
C343 C338 P4 123.7(3) . . ?
C338 C339 H339 119.9 . . ?
C338 C339 C340 120.2(4) . . ?
C340 C339 H339 119.9 . . ?
C339 C340 H340 119.4 . . ?
C341 C340 C339 121.2(4) . . ?
C341 C340 H340 119.4 . . ?
C340 C341 H341 120.6 . . ?
C342 C341 C340 118.7(4) . . ?
C342 C341 H341 120.6 . . ?
C341 C342 H342 119.5 . . ?
C341 C342 C343 121.0(4) . . ?
C343 C342 H342 119.5 . . ?
C338 C343 H343 119.5 . . ?
C342 C343 C338 121.0(4) . . ?
C342 C343 H343 119.5 . . ?
C345 C344 P4 122.1(3) . . ?
C349 C344 P4 118.7(3) . . ?
C349 C344 C345 119.1(4) . . ?
C344 C345 H345 119.7 . . ?
C346 C345 C344 120.5(5) . . ?
C346 C345 H345 119.7 . . ?
C345 C346 H346 119.9 . . ?
C347 C346 C345 120.3(5) . . ?
C347 C346 H346 119.9 . . ?
C346 C347 H347 119.7 . . ?
C346 C347 C348 120.6(4) . . ?
C348 C347 H347 119.7 . . ?
C347 C348 H348 120.3 . . ?
C347 C348 C349 119.4(5) . . ?
C349 C348 H348 120.3 . . ?
C344 C349 C348 120.1(4) . . ?
C344 C349 H349 120.0 . . ?
C348 C349 H349 120.0 . . ?
C351 C350 P1 118.4(2) . . ?
C355 C350 P1 122.4(2) . . ?
C355 C350 C351 119.1(3) . . ?
C350 C351 P2 119.5(2) . . ?
C352 C351 P2 121.1(2) . . ?
C352 C351 C350 119.4(3) . . ?
C351 C352 H352 119.1 . . ?
C351 C352 C353 121.8(3) . . ?
C353 C352 H352 119.1 . . ?
C352 C353 P3 122.2(2) . . ?
C352 C353 C354 118.6(3) . . ?
C354 C353 P3 119.2(2) . . ?
C353 C354 P4 119.5(2) . . ?
C355 C354 P4 121.1(2) . . ?
C355 C354 C353 119.4(3) . . ?
C350 C355 H355 119.2 . . ?
C354 C355 C350 121.6(3) . . ?
C354 C355 H355 119.2 . . ?
H1A C1 H1B 108.1 . . ?
Cl1 C1 H1A 109.5 . . ?
Cl1 C1 H1B 109.5 . . ?
Cl1 C1 Cl2 110.5(3) . . ?
Cl2 C1 H1A 109.5 . . ?
Cl2 C1 H1B 109.5 . . ?
C11 O1 C13 114.7(6) . . ?
O1 C11 H11M 108.9 . . ?
O1 C11 H11N 108.9 . . ?
O1 C11 C12 113.3(6) . . ?
H11M C11 H11N 107.7 . . ?
C12 C11 H11M 108.9 . . ?
C12 C11 H11N 108.9 . . ?
C11 C12 H12M 109.5 . . ?
C11 C12 H12N 109.5 . . ?
C11 C12 H12O 109.5 . . ?
H12M C12 H12N 109.5 . . ?
H12M C12 H12O 109.5 . . ?
H12N C12 H12O 109.5 . . ?
O1 C13 H13H 109.7 . . ?
O1 C13 H13J 109.7 . . ?
O1 C13 C14 109.9(6) . . ?
H13H C13 H13J 108.2 . . ?
C14 C13 H13H 109.7 . . ?
C14 C13 H13J 109.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11A B1 C21A 109.9(3) . . ?
C31A B1 C11A 108.7(3) . . ?
C31A B1 C21A 109.8(3) . . ?
C31A B1 C41A 111.6(3) . . ?
C41A B1 C11A 110.5(3) . . ?
C41A B1 C21A 106.3(3) . . ?
C12A C11A B1 122.0(3) . . ?
C12A C11A C16A 115.1(3) . . ?
C16A C11A B1 122.8(3) . . ?
C11A C12A H12P 118.6 . . ?
C13A C12A C11A 122.8(4) . . ?
C13A C12A H12P 118.6 . . ?
C12A C13A H13A 119.9 . . ?
C14A C13A C12A 120.3(4) . . ?
C14A C13A H13A 119.9 . . ?
C13A C14A H14D 120.5 . . ?
C15A C14A C13A 119.0(4) . . ?
C15A C14A H14D 120.5 . . ?
C14A C15A H15A 119.7 . . ?
C14A C15A C16A 120.6(4) . . ?
C16A C15A H15A 119.7 . . ?
C11A C16A H16A 118.9 . . ?
C15A C16A C11A 122.3(4) . . ?
C15A C16A H16A 118.9 . . ?
C22A C21A B1 122.5(3) . . ?
C22A C21A C26A 115.5(3) . . ?
C26A C21A B1 122.1(3) . . ?
C21A C22A H22M 119.1 . . ?
C21A C22A C23A 121.9(4) . . ?
C23A C22A H22M 119.1 . . ?
C22A C23A H23A 119.8 . . ?
C24A C23A C22A 120.3(4) . . ?
C24A C23A H23A 119.8 . . ?
C23A C24A H24A 120.3 . . ?
C25A C24A C23A 119.5(4) . . ?
C25A C24A H24A 120.3 . . ?
C24A C25A H25A 119.9 . . ?
C24A C25A C26A 120.3(4) . . ?
C26A C25A H25A 119.9 . . ?
C21A C26A H26A 118.7 . . ?
C25A C26A C21A 122.6(4) . . ?
C25A C26A H26A 118.7 . . ?
C32A C31A B1 123.3(3) . . ?
C32A C31A C36A 114.8(3) . . ?
C36A C31A B1 121.7(3) . . ?
C31A C32A H32A 118.6 . . ?
C31A C32A C33A 122.8(4) . . ?
C33A C32A H32A 118.6 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A C32A 119.9(4) . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A H34A 120.3 . . ?
C33A C34A C35A 119.4(4) . . ?
C35A C34A H34A 120.3 . . ?
C34A C35A H35A 120.0 . . ?
C34A C35A C36A 120.0(4) . . ?
C36A C35A H35A 120.0 . . ?
C31A C36A H36A 118.5 . . ?
C35A C36A C31A 123.0(4) . . ?
C35A C36A H36A 118.5 . . ?
C42A C41A B1 122.6(3) . . ?
C46A C41A B1 121.9(3) . . ?
C46A C41A C42A 114.9(3) . . ?
C41A C42A H42A 118.7 . . ?
C43A C42A C41A 122.6(4) . . ?
C43A C42A H42A 118.7 . . ?
C42A C43A H43A 120.2 . . ?
C44A C43A C42A 119.7(4) . . ?
C44A C43A H43A 120.2 . . ?
C43A C44A H44A 120.1 . . ?
C45A C44A C43A 119.8(4) . . ?
C45A C44A H44A 120.1 . . ?
C44A C45A H45A 120.0 . . ?
C44A C45A C46A 120.0(4) . . ?
C46A C45A H45A 120.0 . . ?
C41A C46A H46A 118.5 . . ?
C45A C46A C41A 123.0(4) . . ?
C45A C46A H46A 118.5 . . ?
C21B B2 C11B 103.7(3) . . ?
C31B B2 C11B 111.9(3) . . ?
C31B B2 C21B 113.3(3) . . ?
C31B B2 C41B 103.8(3) . . ?
C41B B2 C11B 111.5(3) . . ?
C41B B2 C21B 112.8(3) . . ?
C12B C11B B2 124.0(4) . . ?
C12B C11B C16B 115.4(3) . . ?
C16B C11B B2 120.4(3) . . ?
C11B C12B H12Q 118.3 . . ?
C11B C12B C13B 123.5(4) . . ?
C13B C12B H12Q 118.3 . . ?
C12B C13B H13B 120.5 . . ?
C12B C13B C14B 119.0(4) . . ?
C14B C13B H13B 120.5 . . ?
C13B C14B H14E 120.2 . . ?
C15B C14B C13B 119.7(4) . . ?
C15B C14B H14E 120.2 . . ?
C14B C15B H15B 120.1 . . ?
C14B C15B C16B 119.7(4) . . ?
C16B C15B H15B 120.1 . . ?
C11B C16B H16B 118.7 . . ?
C15B C16B C11B 122.7(4) . . ?
C15B C16B H16B 118.7 . . ?
C22B C21B B2 122.0(3) . . ?
C22B C21B C26B 115.2(4) . . ?
C26B C21B B2 122.5(3) . . ?
C21B C22B H22N 118.5 . . ?
C23B C22B C21B 122.9(4) . . ?
C23B C22B H22N 118.5 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B C22B 119.9(4) . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B H24B 120.1 . . ?
C23B C24B C25B 119.7(4) . . ?
C25B C24B H24B 120.1 . . ?
C24B C25B H25B 120.2 . . ?
C24B C25B C26B 119.6(4) . . ?
C26B C25B H25B 120.2 . . ?
C21B C26B H26B 118.7 . . ?
C25B C26B C21B 122.5(4) . . ?
C25B C26B H26B 118.7 . . ?
C32B C31B B2 120.6(4) . . ?
C32B C31B C36B 115.4(4) . . ?
C36B C31B B2 123.7(3) . . ?
C31B C32B H32B 118.9 . . ?
C33B C32B C31B 122.2(4) . . ?
C33B C32B H32B 118.9 . . ?
C32B C33B H33B 119.5 . . ?
C34B C33B C32B 121.0(4) . . ?
C34B C33B H33B 119.5 . . ?
C33B C34B H34B 120.6 . . ?
C33B C34B C35B 118.8(4) . . ?
C35B C34B H34B 120.6 . . ?
C34B C35B H35B 120.2 . . ?
C34B C35B C36B 119.6(4) . . ?
C36B C35B H35B 120.2 . . ?
C31B C36B C35B 123.1(4) . . ?
C31B C36B H36B 118.5 . . ?
C35B C36B H36B 118.5 . . ?
C42B C41B B2 124.6(3) . . ?
C46B C41B B2 120.9(3) . . ?
C46B C41B C42B 114.1(4) . . ?
C41B C42B H42B 118.4 . . ?
C43B C42B C41B 123.2(4) . . ?
C43B C42B H42B 118.4 . . ?
C42B C43B H43B 119.6 . . ?
C42B C43B C44B 120.9(5) . . ?
C44B C43B H43B 119.6 . . ?
C43B C44B H44B 121.0 . . ?
C45B C44B C43B 118.1(4) . . ?
C45B C44B H44B 121.0 . . ?
C44B C45B H45B 119.9 . . ?
C44B C45B C46B 120.1(4) . . ?
C46B C45B H45B 119.9 . . ?
C41B C46B H46B 118.2 . . ?
C45B C46B C41B 123.5(4) . . ?
C45B C46B H46B 118.2 . . ?

_refine_diff_density_max         1.687
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.079




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mr127
_database_code_depnum_ccdc_archive 'CCDC 2164285'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C161 H166 Ag2 B2 Cl2 N4 O P4'
_chemical_formula_weight         2605.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.5068(4)
_cell_length_b                   18.6930(3)
_cell_length_c                   34.6520(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.636(2)
_cell_angle_gamma                90
_cell_volume                     13968.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    32969
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      28.70

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             5464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.418
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            81174
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.061
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28295
_reflns_number_gt                21981
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+7.1636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28295
_refine_ls_number_parameters     1603
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.29313(2) 0.28259(2) 0.47114(2) 0.02669(6) Uani 1 1 d . . . . .
Ag2 Ag 0.07129(2) 0.24902(2) 0.64896(2) 0.02863(6) Uani 1 1 d . . . . .
N11 N 0.42674(9) 0.26205(10) 0.46575(6) 0.0276(4) Uani 1 1 d . . . . .
N12 N 0.38539(9) 0.34639(10) 0.42556(6) 0.0257(4) Uani 1 1 d . . . . .
C101 C 0.37267(12) 0.29753(12) 0.45117(7) 0.0270(5) Uani 1 1 d . . . . .
C102 C 0.47240(12) 0.28836(14) 0.44997(8) 0.0333(6) Uani 1 1 d . . . . .
H102 H 0.514082 0.272207 0.456012 0.040 Uiso 1 1 calc R U . . .
C103 C 0.44642(12) 0.34079(14) 0.42463(8) 0.0324(6) Uani 1 1 d . . . . .
H103 H 0.465981 0.368923 0.408954 0.039 Uiso 1 1 calc R U . . .
C104 C 0.43544(12) 0.20478(13) 0.49510(8) 0.0325(6) Uani 1 1 d . . . . .
C105 C 0.42778(13) 0.13404(14) 0.48119(8) 0.0362(6) Uani 1 1 d . . . . .
C106 C 0.43545(15) 0.08071(15) 0.51050(9) 0.0452(7) Uani 1 1 d . . . . .
H106 H 0.430143 0.031983 0.502464 0.054 Uiso 1 1 calc R U . . .
C107 C 0.45056(15) 0.09764(16) 0.55084(9) 0.0485(8) Uani 1 1 d . . . . .
H107 H 0.455335 0.060396 0.570146 0.058 Uiso 1 1 calc R U . . .
C108 C 0.45878(15) 0.16688(16) 0.56352(9) 0.0462(7) Uani 1 1 d . . . . .
H108 H 0.469410 0.177365 0.591495 0.055 Uiso 1 1 calc R U . . .
C109 C 0.45161(13) 0.22316(15) 0.53538(8) 0.0372(6) Uani 1 1 d . . . . .
C110 C 0.41093(14) 0.11533(14) 0.43671(9) 0.0405(7) Uani 1 1 d . . . . .
H110 H 0.426241 0.155111 0.422778 0.049 Uiso 1 1 calc R U . . .
C111 C 0.34131(16) 0.11102(19) 0.41861(10) 0.0573(9) Uani 1 1 d . . . . .
H11A H 0.331702 0.100313 0.389793 0.086 Uiso 1 1 calc R U . . .
H11B H 0.322536 0.156884 0.422280 0.086 Uiso 1 1 calc R U . . .
H11C H 0.324640 0.073089 0.432044 0.086 Uiso 1 1 calc R U . . .
C112 C 0.44226(16) 0.04649(15) 0.42876(10) 0.0483(8) Uani 1 1 d . . . . .
H11D H 0.433296 0.039155 0.399653 0.072 Uiso 1 1 calc R U . . .
H11E H 0.426367 0.005857 0.440692 0.072 Uiso 1 1 calc R U . . .
H11F H 0.487181 0.050354 0.440847 0.072 Uiso 1 1 calc R U . . .
C113 C 0.46160(15) 0.29993(16) 0.55031(9) 0.0440(7) Uani 1 1 d . . . . .
H113 H 0.459672 0.331364 0.526630 0.053 Uiso 1 1 calc R U . . .
C114 C 0.52501(17) 0.3092(2) 0.58041(11) 0.0604(9) Uani 1 1 d . . . . .
H11G H 0.530777 0.359391 0.588882 0.091 Uiso 1 1 calc R U . . .
H11H H 0.557166 0.295436 0.567848 0.091 Uiso 1 1 calc R U . . .
H11I H 0.528028 0.278862 0.603952 0.091 Uiso 1 1 calc R U . . .
C115 C 0.41035(16) 0.32332(17) 0.56837(9) 0.0498(8) Uani 1 1 d . . . . .
H11J H 0.417108 0.373219 0.577223 0.075 Uiso 1 1 calc R U . . .
H11K H 0.410950 0.292823 0.591483 0.075 Uiso 1 1 calc R U . . .
H11L H 0.370055 0.318959 0.548013 0.075 Uiso 1 1 calc R U . . .
C116 C 0.34045(12) 0.39192(13) 0.39792(7) 0.0293(5) Uani 1 1 d . . . . .
C117 C 0.31258(13) 0.36568(15) 0.35947(8) 0.0365(6) Uani 1 1 d . . . . .
C118 C 0.27325(15) 0.41175(18) 0.33187(9) 0.0475(7) Uani 1 1 d . . . . .
H118 H 0.253545 0.395522 0.305296 0.057 Uiso 1 1 calc R U . . .
C119 C 0.26286(15) 0.47984(18) 0.34270(10) 0.0504(8) Uani 1 1 d . . . . .
H119 H 0.236499 0.510770 0.323516 0.061 Uiso 1 1 calc R U . . .
C120 C 0.29036(14) 0.50399(16) 0.38129(9) 0.0448(7) Uani 1 1 d . . . . .
H120 H 0.282318 0.551443 0.388238 0.054 Uiso 1 1 calc R U . . .
C121 C 0.32967(12) 0.46068(14) 0.41039(8) 0.0336(6) Uani 1 1 d . . . . .
C122 C 0.32423(16) 0.29056(16) 0.34652(9) 0.0459(7) Uani 1 1 d . . . . .
H122 H 0.350528 0.264900 0.370739 0.055 Uiso 1 1 calc R U . . .
C123 C 0.26359(19) 0.24909(19) 0.33104(11) 0.0625(10) Uani 1 1 d . . . . .
H12A H 0.272728 0.199039 0.326540 0.094 Uiso 1 1 calc R U . . .
H12B H 0.238777 0.270207 0.305648 0.094 Uiso 1 1 calc R U . . .
H12C H 0.240350 0.251424 0.350987 0.094 Uiso 1 1 calc R U . . .
C124 C 0.36011(17) 0.2935(2) 0.31531(11) 0.0587(9) Uani 1 1 d . . . . .
H12D H 0.368964 0.244762 0.308148 0.088 Uiso 1 1 calc R U . . .
H12E H 0.399168 0.319290 0.326538 0.088 Uiso 1 1 calc R U . . .
H12F H 0.335253 0.318412 0.291190 0.088 Uiso 1 1 calc R U . . .
C125 C 0.35936(14) 0.48785(14) 0.45263(9) 0.0394(6) Uani 1 1 d . . . . .
H125 H 0.363409 0.446431 0.471474 0.047 Uiso 1 1 calc R U . . .
C126 C 0.32044(15) 0.54478(16) 0.46537(10) 0.0483(8) Uani 1 1 d . . . . .
H12G H 0.336532 0.552957 0.494445 0.072 Uiso 1 1 calc R U . . .
H12H H 0.277283 0.528635 0.458909 0.072 Uiso 1 1 calc R U . . .
H12I H 0.322463 0.589426 0.450973 0.072 Uiso 1 1 calc R U . . .
C127 C 0.42395(17) 0.5170(2) 0.45721(13) 0.0768(12) Uani 1 1 d . . . . .
H12J H 0.440900 0.536727 0.484355 0.115 Uiso 1 1 calc R U . . .
H12K H 0.421814 0.554833 0.437258 0.115 Uiso 1 1 calc R U . . .
H12L H 0.450834 0.478394 0.452969 0.115 Uiso 1 1 calc R U . . .
N21 N 0.01908(11) 0.29009(11) 0.72153(7) 0.0351(5) Uani 1 1 d . . . . .
N22 N 0.10863(10) 0.24330(11) 0.74304(6) 0.0296(5) Uani 1 1 d . . . . .
C201 C 0.06488(12) 0.26030(12) 0.70869(8) 0.0284(5) Uani 1 1 d . . . . .
C202 C 0.03469(15) 0.29158(15) 0.76343(8) 0.0413(7) Uani 1 1 d . . . . .
H202 H 0.009998 0.309769 0.779313 0.050 Uiso 1 1 calc R U . . .
C203 C 0.09117(14) 0.26245(14) 0.77702(8) 0.0369(6) Uani 1 1 d . . . . .
H203 H 0.114592 0.256138 0.804341 0.044 Uiso 1 1 calc R U . . .
C204 C -0.03740(15) 0.31822(18) 0.69502(9) 0.0477(8) Uani 1 1 d . U . . .
C205 C -0.08540(16) 0.2707(2) 0.67766(10) 0.0595(9) Uani 1 1 d . U . . .
C206 C -0.13965(19) 0.2995(3) 0.65167(13) 0.0863(13) Uani 1 1 d . U . . .
H206 H -0.173988 0.269258 0.639837 0.104 Uiso 1 1 calc R U . . .
C207 C -0.1431(2) 0.3716(3) 0.64330(15) 0.1027(16) Uani 1 1 d . U . . .
H207 H -0.179531 0.390123 0.624817 0.123 Uiso 1 1 calc R U . . .
C208 C -0.0952(2) 0.4177(3) 0.66098(14) 0.0934(14) Uani 1 1 d . U . . .
H208 H -0.099657 0.467264 0.654741 0.112 Uiso 1 1 calc R U . . .
C209 C -0.03998(19) 0.3929(2) 0.68798(11) 0.0650(10) Uani 1 1 d . U . . .
C210 C -0.08007(17) 0.1911(2) 0.68721(11) 0.0642(9) Uani 1 1 d . U . . .
H210 H -0.035632 0.177738 0.691478 0.077 Uiso 1 1 calc R U . . .
C211 C -0.1183(2) 0.1434(3) 0.65370(14) 0.0993(15) Uani 1 1 d . U . . .
H21A H -0.107021 0.093301 0.660134 0.149 Uiso 1 1 calc R U . . .
H21B H -0.110125 0.156164 0.628266 0.149 Uiso 1 1 calc R U . . .
H21C H -0.162491 0.150123 0.651089 0.149 Uiso 1 1 calc R U . . .
C212 C -0.0955(2) 0.1746(3) 0.72672(14) 0.0989(15) Uani 1 1 d . U . . .
H21D H -0.088193 0.123737 0.733225 0.148 Uiso 1 1 calc R U . . .
H21E H -0.139163 0.185960 0.723605 0.148 Uiso 1 1 calc R U . . .
H21F H -0.069095 0.203545 0.748529 0.148 Uiso 1 1 calc R U . . .
C213 C 0.0124(2) 0.44248(19) 0.70823(12) 0.0718(11) Uani 1 1 d . U . . .
H213 H 0.042320 0.414687 0.729975 0.086 Uiso 1 1 calc R U . . .
C214 C 0.0471(3) 0.4680(3) 0.67924(15) 0.1087(17) Uani 1 1 d . U . . .
H21G H 0.080379 0.500712 0.693247 0.163 Uiso 1 1 calc R U . . .
H21H H 0.018436 0.493076 0.656631 0.163 Uiso 1 1 calc R U . . .
H21I H 0.065061 0.426843 0.669089 0.163 Uiso 1 1 calc R U . . .
C215 C -0.0096(3) 0.5063(2) 0.72817(13) 0.0910(14) Uani 1 1 d . U . . .
H21J H 0.026421 0.533882 0.743636 0.136 Uiso 1 1 calc R U . . .
H21K H -0.032878 0.489050 0.746253 0.136 Uiso 1 1 calc R U . . .
H21L H -0.036341 0.536904 0.707376 0.136 Uiso 1 1 calc R U . . .
C216 C 0.16750(13) 0.21083(14) 0.74480(7) 0.0325(6) Uani 1 1 d . . . . .
C217 C 0.17271(15) 0.13665(15) 0.75050(8) 0.0428(7) Uani 1 1 d . . . . .
C218 C 0.23093(16) 0.10721(18) 0.75308(9) 0.0511(8) Uani 1 1 d . . . . .
H218 H 0.236991 0.057109 0.756856 0.061 Uiso 1 1 calc R U . . .
C219 C 0.27949(16) 0.1495(2) 0.75025(9) 0.0560(9) Uani 1 1 d . . . . .
H219 H 0.318726 0.128341 0.752579 0.067 Uiso 1 1 calc R U . . .
C220 C 0.27210(14) 0.22228(18) 0.74409(9) 0.0483(7) Uani 1 1 d . . . . .
H220 H 0.305994 0.250430 0.741662 0.058 Uiso 1 1 calc R U . . .
C221 C 0.21528(13) 0.25489(15) 0.74138(8) 0.0374(6) Uani 1 1 d . . . . .
C222 C 0.11817(17) 0.09140(16) 0.75268(10) 0.0552(9) Uani 1 1 d . . . . .
H222 H 0.088894 0.123394 0.761484 0.066 Uiso 1 1 calc R U . . .
C223 C 0.08383(18) 0.0628(2) 0.71141(12) 0.0695(11) Uani 1 1 d . . . . .
H22A H 0.047176 0.036156 0.713116 0.104 Uiso 1 1 calc R U . . .
H22B H 0.111201 0.031017 0.701834 0.104 Uiso 1 1 calc R U . . .
H22C H 0.070890 0.102824 0.692592 0.104 Uiso 1 1 calc R U . . .
C224 C 0.1356(2) 0.03031(18) 0.78326(11) 0.0761(13) Uani 1 1 d . . . . .
H22D H 0.097994 0.005291 0.784545 0.114 Uiso 1 1 calc R U . . .
H22E H 0.157053 0.049805 0.809858 0.114 Uiso 1 1 calc R U . . .
H22F H 0.163077 -0.003290 0.774945 0.114 Uiso 1 1 calc R U . . .
C225 C 0.20732(14) 0.33522(15) 0.73667(9) 0.0434(7) Uani 1 1 d . . . . .
H225 H 0.161843 0.345008 0.726266 0.052 Uiso 1 1 calc R U . . .
C226 C 0.2307(2) 0.3720(2) 0.77756(12) 0.0818(13) Uani 1 1 d . . . . .
H22G H 0.223534 0.423656 0.774242 0.123 Uiso 1 1 calc R U . . .
H22H H 0.275192 0.362895 0.788852 0.123 Uiso 1 1 calc R U . . .
H22I H 0.208391 0.353120 0.795844 0.123 Uiso 1 1 calc R U . . .
C227 C 0.2377(2) 0.3663(2) 0.70646(12) 0.0722(11) Uani 1 1 d . . . . .
H22J H 0.227012 0.417121 0.702286 0.108 Uiso 1 1 calc R U . . .
H22K H 0.222769 0.340728 0.680819 0.108 Uiso 1 1 calc R U . . .
H22L H 0.282779 0.361165 0.716810 0.108 Uiso 1 1 calc R U . . .
P1 P 0.22852(3) 0.18377(3) 0.48705(2) 0.02421(13) Uani 1 1 d . . . . .
P2 P 0.20782(3) 0.35434(3) 0.48370(2) 0.02127(12) Uani 1 1 d . . . . .
P3 P 0.05731(3) 0.32783(3) 0.58752(2) 0.02242(13) Uani 1 1 d . . . . .
P4 P 0.09182(3) 0.16152(3) 0.59982(2) 0.02653(14) Uani 1 1 d . . . . .
C301 C 0.16646(12) 0.15960(13) 0.44227(7) 0.0305(6) Uani 1 1 d . . . . .
C302 C 0.17469(15) 0.17325(17) 0.40477(8) 0.0445(7) Uani 1 1 d . . . . .
H302 H 0.212987 0.192222 0.403017 0.053 Uiso 1 1 calc R U . . .
C303 C 0.12751(17) 0.1595(2) 0.36982(10) 0.0608(9) Uani 1 1 d . . . . .
H303 H 0.133895 0.168699 0.344340 0.073 Uiso 1 1 calc R U . . .
C304 C 0.07209(17) 0.1327(2) 0.37173(10) 0.0637(10) Uani 1 1 d . . . . .
H304 H 0.039884 0.123397 0.347733 0.076 Uiso 1 1 calc R U . . .
C305 C 0.06324(17) 0.1195(2) 0.40860(11) 0.0655(10) Uani 1 1 d . . . . .
H305 H 0.024475 0.101431 0.410039 0.079 Uiso 1 1 calc R U . . .
C306 C 0.11012(15) 0.13214(17) 0.44381(9) 0.0481(8) Uani 1 1 d . . . . .
H306 H 0.103529 0.121903 0.469119 0.058 Uiso 1 1 calc R U . . .
C307 C 0.25724(12) 0.10029(13) 0.51262(8) 0.0306(6) Uani 1 1 d . . . . .
C308 C 0.24763(14) 0.03480(14) 0.49266(9) 0.0404(7) Uani 1 1 d . . . . .
H308 H 0.221873 0.031945 0.465685 0.048 Uiso 1 1 calc R U . . .
C309 C 0.27591(17) -0.02641(15) 0.51240(12) 0.0545(9) Uani 1 1 d . . . . .
H309 H 0.269959 -0.071093 0.498765 0.065 Uiso 1 1 calc R U . . .
C310 C 0.31260(17) -0.02237(17) 0.55175(11) 0.0552(9) Uani 1 1 d . . . . .
H310 H 0.331829 -0.064354 0.565095 0.066 Uiso 1 1 calc R U . . .
C311 C 0.32152(16) 0.04165(17) 0.57171(10) 0.0516(8) Uani 1 1 d . . . . .
H311 H 0.345951 0.043710 0.599038 0.062 Uiso 1 1 calc R U . . .
C312 C 0.29503(14) 0.10341(15) 0.55219(9) 0.0410(7) Uani 1 1 d . . . . .
H312 H 0.302652 0.148054 0.565814 0.049 Uiso 1 1 calc R U . . .
C313 C 0.14981(11) 0.35337(12) 0.43471(7) 0.0242(5) Uani 1 1 d . . . . .
C314 C 0.09132(13) 0.32529(14) 0.42815(8) 0.0354(6) Uani 1 1 d . . . . .
H314 H 0.078371 0.308261 0.450285 0.043 Uiso 1 1 calc R U . . .
C315 C 0.05090(14) 0.32157(17) 0.38944(9) 0.0459(7) Uani 1 1 d . . . . .
H315 H 0.010621 0.301877 0.385158 0.055 Uiso 1 1 calc R U . . .
C316 C 0.06958(15) 0.34670(16) 0.35709(8) 0.0450(7) Uani 1 1 d . . . . .
H316 H 0.042216 0.344139 0.330563 0.054 Uiso 1 1 calc R U . . .
C317 C 0.12779(15) 0.37530(16) 0.36360(8) 0.0438(7) Uani 1 1 d . . . . .
H317 H 0.140314 0.393133 0.341464 0.053 Uiso 1 1 calc R U . . .
C318 C 0.16827(13) 0.37845(14) 0.40183(8) 0.0350(6) Uani 1 1 d . . . . .
H318 H 0.208692 0.397620 0.405894 0.042 Uiso 1 1 calc R U . . .
C319 C 0.20628(11) 0.44417(11) 0.50349(7) 0.0232(5) Uani 1 1 d . . . . .
C320 C 0.25316(12) 0.46312(13) 0.53783(7) 0.0292(5) Uani 1 1 d . . . . .
H320 H 0.284136 0.429166 0.550279 0.035 Uiso 1 1 calc R U . . .
C321 C 0.25499(13) 0.53093(14) 0.55395(8) 0.0340(6) Uani 1 1 d . . . . .
H321 H 0.286881 0.543188 0.577605 0.041 Uiso 1 1 calc R U . . .
C322 C 0.21081(13) 0.58079(13) 0.53590(8) 0.0354(6) Uani 1 1 d . . . . .
H322 H 0.212047 0.627400 0.547032 0.042 Uiso 1 1 calc R U . . .
C323 C 0.16464(13) 0.56263(14) 0.50147(9) 0.0393(7) Uani 1 1 d . . . . .
H323 H 0.134454 0.597282 0.488844 0.047 Uiso 1 1 calc R U . . .
C324 C 0.16168(12) 0.49469(13) 0.48509(8) 0.0314(6) Uani 1 1 d . . . . .
H324 H 0.129532 0.482661 0.461520 0.038 Uiso 1 1 calc R U . . .
C326 C -0.06472(13) 0.28539(17) 0.57212(10) 0.0488(8) Uani 1 1 d . . . . .
H326 H -0.057270 0.290520 0.600385 0.059 Uiso 1 1 calc R U . . .
C327 C -0.12192(15) 0.26016(19) 0.54849(13) 0.0636(11) Uani 1 1 d . . . . .
H327 H -0.153176 0.247921 0.560828 0.076 Uiso 1 1 calc R U . . .
C328 C -0.13335(14) 0.25291(15) 0.50802(12) 0.0539(9) Uani 1 1 d . . . . .
H328 H -0.172336 0.235310 0.492227 0.065 Uiso 1 1 calc R U . . .
C329 C -0.08863(14) 0.27100(15) 0.48994(10) 0.0477(8) Uani 1 1 d . . . . .
H329 H -0.096864 0.266495 0.461589 0.057 Uiso 1 1 calc R U . . .
C330 C -0.03128(12) 0.29591(14) 0.51302(9) 0.0364(6) Uani 1 1 d . . . . .
H330 H -0.000372 0.308193 0.500392 0.044 Uiso 1 1 calc R U . . .
C331 C -0.01896(11) 0.30292(12) 0.55441(8) 0.0288(5) Uani 1 1 d . . . . .
C332 C 0.06503(11) 0.42376(12) 0.58183(7) 0.0253(5) Uani 1 1 d . . . . .
C333 C 0.11991(13) 0.45585(14) 0.60349(8) 0.0370(6) Uani 1 1 d . . . . .
H333 H 0.152943 0.427321 0.619234 0.044 Uiso 1 1 calc R U . . .
C334 C 0.12683(15) 0.52962(15) 0.60229(10) 0.0480(8) Uani 1 1 d . . . . .
H334 H 0.164696 0.551561 0.616827 0.058 Uiso 1 1 calc R U . . .
C335 C 0.07854(17) 0.57054(16) 0.57994(11) 0.0558(9) Uani 1 1 d . . . . .
H335 H 0.082876 0.621058 0.579460 0.067 Uiso 1 1 calc R U . . .
C336 C 0.02443(17) 0.53940(16) 0.55842(12) 0.0599(9) Uani 1 1 d . . . . .
H336 H -0.008546 0.568302 0.542944 0.072 Uiso 1 1 calc R U . . .
C337 C 0.01726(14) 0.46584(14) 0.55898(9) 0.0415(7) Uani 1 1 d . . . . .
H337 H -0.020380 0.444335 0.543717 0.050 Uiso 1 1 calc R U . . .
C338 C 0.02205(13) 0.12083(13) 0.56663(8) 0.0345(6) Uani 1 1 d . . . . .
C339 C -0.01993(18) 0.0907(2) 0.58428(12) 0.0673(11) Uani 1 1 d . . . . .
H339 H -0.012043 0.092195 0.612707 0.081 Uiso 1 1 calc R U . . .
C340 C -0.0734(2) 0.0584(2) 0.56071(14) 0.0854(14) Uani 1 1 d . . . . .
H340 H -0.101591 0.037324 0.573177 0.103 Uiso 1 1 calc R U . . .
C341 C -0.08609(16) 0.05639(17) 0.51949(13) 0.0604(9) Uani 1 1 d . . . . .
H341 H -0.123051 0.034489 0.503510 0.072 Uiso 1 1 calc R U . . .
C342 C -0.04518(15) 0.08613(17) 0.50178(11) 0.0526(8) Uani 1 1 d . . . . .
H342 H -0.053419 0.084731 0.473324 0.063 Uiso 1 1 calc R U . . .
C343 C 0.00866(14) 0.11853(15) 0.52536(9) 0.0426(7) Uani 1 1 d . . . . .
H343 H 0.036705 0.139469 0.512703 0.051 Uiso 1 1 calc R U . . .
C344 C 0.14650(13) 0.08786(13) 0.61377(8) 0.0334(6) Uani 1 1 d . . . . .
C345 C 0.13916(18) 0.02434(15) 0.59189(11) 0.0545(9) Uani 1 1 d . . . . .
H345 H 0.103554 0.017619 0.569536 0.065 Uiso 1 1 calc R U . . .
C346 C 0.1830(2) -0.02846(18) 0.60243(13) 0.0709(12) Uani 1 1 d . . . . .
H346 H 0.178014 -0.071345 0.587127 0.085 Uiso 1 1 calc R U . . .
C347 C 0.2337(2) -0.01967(19) 0.63480(12) 0.0725(13) Uani 1 1 d . . . . .
H347 H 0.263326 -0.057081 0.642342 0.087 Uiso 1 1 calc R U . . .
C348 C 0.24246(18) 0.0429(2) 0.65673(11) 0.0651(10) Uani 1 1 d . . . . .
H348 H 0.278542 0.049323 0.678776 0.078 Uiso 1 1 calc R U . . .
C349 C 0.19761(15) 0.09667(16) 0.64613(9) 0.0471(8) Uani 1 1 d . . . . .
H349 H 0.202664 0.139531 0.661466 0.057 Uiso 1 1 calc R U . . .
C350 C 0.18509(10) 0.22514(12) 0.51871(7) 0.0203(4) Uani 1 1 d . . . . .
C351 C 0.17304(10) 0.29895(11) 0.51527(6) 0.0192(4) Uani 1 1 d . . . . .
C352 C 0.13559(10) 0.32978(11) 0.53649(7) 0.0201(5) Uani 1 1 d . . . . .
H352 H 0.127588 0.379725 0.534106 0.024 Uiso 1 1 calc R U . . .
C353 C 0.10945(10) 0.28877(11) 0.56127(6) 0.0200(5) Uani 1 1 d . . . . .
C354 C 0.12336(10) 0.21519(11) 0.56606(7) 0.0204(5) Uani 1 1 d . . . . .
C355 C 0.16112(11) 0.18490(12) 0.54471(7) 0.0225(5) Uani 1 1 d . . . . .
H355 H 0.170785 0.135390 0.547989 0.027 Uiso 1 1 calc R U . . .
C1 C 0.66825(19) 0.2700(2) 0.68737(13) 0.0739(11) Uani 1 1 d . . . . .
H1A H 0.656012 0.311866 0.700837 0.089 Uiso 1 1 calc R U . . .
H1B H 0.634070 0.234668 0.681954 0.089 Uiso 1 1 calc R U . . .
Cl1 Cl 0.73480(6) 0.23237(9) 0.71862(4) 0.1136(5) Uani 1 1 d . . . . .
Cl2 Cl 0.68047(6) 0.29669(9) 0.64209(4) 0.1096(5) Uani 1 1 d . . . . .
O1 O 0.19001(15) 0.52252(18) 0.19273(11) 0.0949(10) Uani 1 1 d . . . . .
C11 C 0.2151(3) 0.5565(4) 0.22923(18) 0.122(2) Uani 1 1 d . . . . .
H11M H 0.245471 0.592608 0.226069 0.146 Uiso 1 1 calc R U . . .
H11N H 0.237568 0.520841 0.249260 0.146 Uiso 1 1 calc R U . . .
C12 C 0.1649(2) 0.5941(3) 0.24557(17) 0.1071(19) Uani 1 1 d . . . . .
H12M H 0.185509 0.623492 0.269002 0.161 Uiso 1 1 calc R U . . .
H12N H 0.139262 0.557784 0.253467 0.161 Uiso 1 1 calc R U . . .
H12O H 0.138723 0.624545 0.224458 0.161 Uiso 1 1 calc R U . . .
C13 C 0.2327(3) 0.4796(4) 0.1788(2) 0.141(2) Uani 1 1 d . . . . .
H13H H 0.255161 0.447082 0.200619 0.169 Uiso 1 1 calc R U . . .
H13J H 0.263503 0.511146 0.171919 0.169 Uiso 1 1 calc R U . . .
C14 C 0.1993(3) 0.4359(3) 0.14203(19) 0.1193(19) Uani 1 1 d . . . . .
H14A H 0.228896 0.421200 0.127600 0.179 Uiso 1 1 calc R U . . .
H14B H 0.166433 0.464844 0.124203 0.179 Uiso 1 1 calc R U . . .
H14C H 0.180998 0.393294 0.150595 0.179 Uiso 1 1 calc R U . . .
B1 B 0.62050(13) 0.24940(15) 0.40508(8) 0.0259(6) Uani 1 1 d . . . . .
C11A C 0.63449(12) 0.22356(13) 0.45267(7) 0.0280(5) Uani 1 1 d . . . . .
C12A C 0.68226(13) 0.25424(14) 0.48378(8) 0.0357(6) Uani 1 1 d . . . . .
H12P H 0.709325 0.287579 0.476805 0.043 Uiso 1 1 calc R U . . .
C13A C 0.69162(15) 0.23802(17) 0.52419(9) 0.0461(7) Uani 1 1 d . . . . .
H13A H 0.724143 0.260524 0.544190 0.055 Uiso 1 1 calc R U . . .
C14A C 0.65322(15) 0.18870(17) 0.53531(9) 0.0481(8) Uani 1 1 d . . . . .
H14D H 0.659140 0.177324 0.562873 0.058 Uiso 1 1 calc R U . . .
C15A C 0.60670(14) 0.15676(15) 0.50589(9) 0.0414(7) Uani 1 1 d . . . . .
H15A H 0.580053 0.123133 0.513088 0.050 Uiso 1 1 calc R U . . .
C16A C 0.59834(12) 0.17345(13) 0.46547(8) 0.0317(6) Uani 1 1 d . . . . .
H16A H 0.566484 0.149508 0.445696 0.038 Uiso 1 1 calc R U . . .
C21A C 0.68621(11) 0.26253(13) 0.39412(7) 0.0276(5) Uani 1 1 d . . . . .
C22A C 0.73799(12) 0.21804(14) 0.40824(9) 0.0356(6) Uani 1 1 d . . . . .
H22M H 0.735812 0.179552 0.425687 0.043 Uiso 1 1 calc R U . . .
C23A C 0.79237(14) 0.22823(16) 0.39765(10) 0.0465(8) Uani 1 1 d . . . . .
H23A H 0.826362 0.196674 0.407764 0.056 Uiso 1 1 calc R U . . .
C24A C 0.79754(15) 0.28369(16) 0.37258(10) 0.0482(8) Uani 1 1 d . . . . .
H24A H 0.834859 0.290535 0.365425 0.058 Uiso 1 1 calc R U . . .
C25A C 0.74845(14) 0.32857(16) 0.35819(8) 0.0410(7) Uani 1 1 d . . . . .
H25A H 0.751547 0.366927 0.340886 0.049 Uiso 1 1 calc R U . . .
C26A C 0.69388(13) 0.31853(14) 0.36871(7) 0.0332(6) Uani 1 1 d . . . . .
H26A H 0.660416 0.350691 0.358359 0.040 Uiso 1 1 calc R U . . .
C31A C 0.57958(12) 0.18630(13) 0.37588(7) 0.0291(5) Uani 1 1 d . . . . .
C32A C 0.60641(13) 0.13013(13) 0.36037(8) 0.0344(6) Uani 1 1 d . . . . .
H32A H 0.649908 0.130765 0.364137 0.041 Uiso 1 1 calc R U . . .
C33A C 0.57182(16) 0.07297(15) 0.33950(9) 0.0473(8) Uani 1 1 d . . . . .
H33A H 0.591928 0.035310 0.329730 0.057 Uiso 1 1 calc R U . . .
C34A C 0.50823(16) 0.07115(16) 0.33303(9) 0.0506(8) Uani 1 1 d . . . . .
H34A H 0.484572 0.031849 0.319395 0.061 Uiso 1 1 calc R U . . .
C35A C 0.47965(15) 0.12701(17) 0.34661(9) 0.0465(7) Uani 1 1 d . . . . .
H35A H 0.435892 0.127048 0.341639 0.056 Uiso 1 1 calc R U . . .
C36A C 0.51476(13) 0.18322(16) 0.36756(8) 0.0373(6) Uani 1 1 d . . . . .
H36A H 0.494099 0.221182 0.376637 0.045 Uiso 1 1 calc R U . . .
C41A C 0.58378(11) 0.32667(13) 0.39792(7) 0.0286(5) Uani 1 1 d . . . . .
C42A C 0.54654(13) 0.34866(15) 0.35982(8) 0.0360(6) Uani 1 1 d . . . . .
H42A H 0.536841 0.314936 0.338418 0.043 Uiso 1 1 calc R U . . .
C43A C 0.52334(14) 0.41801(16) 0.35227(9) 0.0437(7) Uani 1 1 d . . . . .
H43A H 0.498415 0.430786 0.326103 0.052 Uiso 1 1 calc R U . . .
C44A C 0.53662(14) 0.46827(15) 0.38291(10) 0.0433(7) Uani 1 1 d . . . . .
H44A H 0.521392 0.515780 0.377878 0.052 Uiso 1 1 calc R U . . .
C45A C 0.57208(13) 0.44856(14) 0.42064(9) 0.0401(7) Uani 1 1 d . . . . .
H45A H 0.581207 0.482567 0.441903 0.048 Uiso 1 1 calc R U . . .
C46A C 0.59462(12) 0.37942(13) 0.42790(8) 0.0328(6) Uani 1 1 d . . . . .
H46A H 0.618512 0.367170 0.454407 0.039 Uiso 1 1 calc R U . . .
B2 B -0.02530(15) 0.20180(17) 0.21983(9) 0.0355(7) Uani 1 1 d . . . . .
C11B C -0.04867(12) 0.20270(15) 0.26064(8) 0.0363(6) Uani 1 1 d . . . . .
C12B C -0.05674(13) 0.26474(16) 0.28074(9) 0.0405(7) Uani 1 1 d . . . . .
H12Q H -0.045896 0.309325 0.271462 0.049 Uiso 1 1 calc R U . . .
C13B C -0.07996(14) 0.26423(18) 0.31375(9) 0.0481(8) Uani 1 1 d . . . . .
H13B H -0.085212 0.307913 0.326392 0.058 Uiso 1 1 calc R U . . .
C14B C -0.09550(16) 0.1999(2) 0.32828(10) 0.0557(9) Uani 1 1 d . . . . .
H14E H -0.110057 0.198849 0.351441 0.067 Uiso 1 1 calc R U . . .
C15B C -0.08954(16) 0.1379(2) 0.30875(10) 0.0563(9) Uani 1 1 d . . . . .
H15B H -0.100778 0.093566 0.318141 0.068 Uiso 1 1 calc R U . . .
C16B C -0.06718(14) 0.13905(17) 0.27527(9) 0.0451(7) Uani 1 1 d . . . . .
H16B H -0.064357 0.095377 0.261885 0.054 Uiso 1 1 calc R U . . .
C21B C -0.09014(13) 0.19401(15) 0.18273(8) 0.0358(6) Uani 1 1 d . . . . .
C22B C -0.13074(15) 0.25168(17) 0.17013(9) 0.0466(7) Uani 1 1 d . . . . .
H22N H -0.119225 0.297092 0.182277 0.056 Uiso 1 1 calc R U . . .
C23B C -0.18753(16) 0.2452(2) 0.14041(10) 0.0540(8) Uani 1 1 d . . . . .
H23B H -0.213239 0.286000 0.132188 0.065 Uiso 1 1 calc R U . . .
C24B C -0.20608(15) 0.1796(2) 0.12309(9) 0.0553(9) Uani 1 1 d . . . . .
H24B H -0.244374 0.174676 0.102673 0.066 Uiso 1 1 calc R U . . .
C25B C -0.16829(15) 0.12103(19) 0.13579(9) 0.0488(8) Uani 1 1 d . . . . .
H25B H -0.181292 0.075151 0.124785 0.059 Uiso 1 1 calc R U . . .
C26B C -0.11121(13) 0.12878(16) 0.16465(8) 0.0395(7) Uani 1 1 d . . . . .
H26B H -0.085559 0.087813 0.172322 0.047 Uiso 1 1 calc R U . . .
C31B C 0.01425(13) 0.27380(15) 0.21614(8) 0.0366(6) Uani 1 1 d . . . . .
C32B C 0.06469(13) 0.29556(16) 0.24870(9) 0.0431(7) Uani 1 1 d . . . . .
H32B H 0.073167 0.270096 0.273413 0.052 Uiso 1 1 calc R U . . .
C33B C 0.10217(15) 0.35279(17) 0.24578(10) 0.0506(8) Uani 1 1 d . . . . .
H33B H 0.135560 0.365867 0.268419 0.061 Uiso 1 1 calc R U . . .
C34B C 0.09176(16) 0.39101(17) 0.21054(11) 0.0563(9) Uani 1 1 d . . . . .
H34B H 0.117619 0.430283 0.208725 0.068 Uiso 1 1 calc R U . . .
C35B C 0.04310(18) 0.37136(17) 0.17786(11) 0.0574(9) Uani 1 1 d . . . . .
H35B H 0.035356 0.397008 0.153249 0.069 Uiso 1 1 calc R U . . .
C36B C 0.00542(15) 0.31394(15) 0.18103(9) 0.0457(7) Uani 1 1 d . . . . .
H36B H -0.027894 0.301502 0.158197 0.055 Uiso 1 1 calc R U . . .
C41B C 0.02354(13) 0.13632(14) 0.22046(8) 0.0366(6) Uani 1 1 d . . . . .
C42B C 0.05784(16) 0.10033(19) 0.25530(10) 0.0577(9) Uani 1 1 d . . . . .
H42B H 0.050371 0.111637 0.280230 0.069 Uiso 1 1 calc R U . . .
C43B C 0.10170(18) 0.0495(2) 0.25488(12) 0.0716(11) Uani 1 1 d . . . . .
H43B H 0.123449 0.026555 0.279297 0.086 Uiso 1 1 calc R U . . .
C44B C 0.11469(16) 0.03127(19) 0.21954(12) 0.0609(9) Uani 1 1 d . . . . .
H44B H 0.144610 -0.004438 0.219289 0.073 Uiso 1 1 calc R U . . .
C45B C 0.08343(15) 0.06584(17) 0.18496(10) 0.0502(8) Uani 1 1 d . . . . .
H45B H 0.092351 0.054999 0.160412 0.060 Uiso 1 1 calc R U . . .
C46B C 0.03874(14) 0.11666(15) 0.18544(9) 0.0411(7) Uani 1 1 d . . . . .
H46B H 0.017400 0.139245 0.160819 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C101 2.114(2) . yes
Ag1 P1 2.5079(6) . yes
Ag1 P2 2.4807(6) . yes
Ag2 C201 2.126(2) . yes
Ag2 P3 2.5334(6) . yes
Ag2 P4 2.4979(6) . yes
N11 C101 1.351(3) . ?
N11 C102 1.385(3) . ?
N11 C104 1.451(3) . ?
N12 C101 1.360(3) . ?
N12 C103 1.387(3) . ?
N12 C116 1.452(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.334(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.401(4) . ?
C104 C109 1.381(4) . ?
C105 C106 1.398(4) . ?
C105 C110 1.519(4) . ?
C106 H106 0.9500 . ?
C106 C107 1.377(4) . ?
C107 H107 0.9500 . ?
C107 C108 1.362(4) . ?
C108 H108 0.9500 . ?
C108 C109 1.412(4) . ?
C109 C113 1.520(4) . ?
C110 H110 1.0000 . ?
C110 C111 1.514(4) . ?
C110 C112 1.530(4) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H113 1.0000 . ?
C113 C114 1.517(5) . ?
C113 C115 1.525(4) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C116 C117 1.390(4) . ?
C116 C121 1.399(4) . ?
C117 C118 1.398(4) . ?
C117 C122 1.520(4) . ?
C118 H118 0.9500 . ?
C118 C119 1.366(5) . ?
C119 H119 0.9500 . ?
C119 C120 1.379(5) . ?
C120 H120 0.9500 . ?
C120 C121 1.394(4) . ?
C121 C125 1.512(4) . ?
C122 H122 1.0000 . ?
C122 C123 1.527(5) . ?
C122 C124 1.525(4) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H125 1.0000 . ?
C125 C126 1.522(4) . ?
C125 C127 1.518(5) . ?
C126 H12G 0.9800 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C127 H12J 0.9800 . ?
C127 H12K 0.9800 . ?
C127 H12L 0.9800 . ?
N21 C201 1.354(3) . ?
N21 C202 1.393(3) . ?
N21 C204 1.438(4) . ?
N22 C201 1.348(3) . ?
N22 C203 1.391(3) . ?
N22 C216 1.443(3) . ?
C202 H202 0.9500 . ?
C202 C203 1.338(4) . ?
C203 H203 0.9500 . ?
C204 C205 1.395(5) . ?
C204 C209 1.416(5) . ?
C205 C206 1.400(5) . ?
C205 C210 1.521(6) . ?
C206 H206 0.9500 . ?
C206 C207 1.376(7) . ?
C207 H207 0.9500 . ?
C207 C208 1.380(7) . ?
C208 H208 0.9500 . ?
C208 C209 1.403(6) . ?
C209 C213 1.506(6) . ?
C210 H210 1.0000 . ?
C210 C211 1.521(6) . ?
C210 C212 1.537(5) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C213 H213 1.0000 . ?
C213 C214 1.516(6) . ?
C213 C215 1.530(5) . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C215 H21J 0.9800 . ?
C215 H21K 0.9800 . ?
C215 H21L 0.9800 . ?
C216 C217 1.401(4) . ?
C216 C221 1.386(4) . ?
C217 C218 1.400(4) . ?
C217 C222 1.510(5) . ?
C218 H218 0.9500 . ?
C218 C219 1.375(5) . ?
C219 H219 0.9500 . ?
C219 C220 1.379(5) . ?
C220 H220 0.9500 . ?
C220 C221 1.396(4) . ?
C221 C225 1.515(4) . ?
C222 H222 1.0000 . ?
C222 C223 1.515(5) . ?
C222 C224 1.531(4) . ?
C223 H22A 0.9800 . ?
C223 H22B 0.9800 . ?
C223 H22C 0.9800 . ?
C224 H22D 0.9800 . ?
C224 H22E 0.9800 . ?
C224 H22F 0.9800 . ?
C225 H225 1.0000 . ?
C225 C226 1.527(4) . ?
C225 C227 1.519(4) . ?
C226 H22G 0.9800 . ?
C226 H22H 0.9800 . ?
C226 H22I 0.9800 . ?
C227 H22J 0.9800 . ?
C227 H22K 0.9800 . ?
C227 H22L 0.9800 . ?
P1 C301 1.823(3) . ?
P1 C307 1.820(2) . ?
P1 C350 1.836(2) . ?
P2 C313 1.821(2) . ?
P2 C319 1.818(2) . ?
P2 C351 1.836(2) . ?
P3 C331 1.831(3) . ?
P3 C332 1.818(2) . ?
P3 C353 1.830(2) . ?
P4 C338 1.826(3) . ?
P4 C344 1.818(3) . ?
P4 C354 1.831(2) . ?
C301 C302 1.388(4) . ?
C301 C306 1.383(4) . ?
C302 H302 0.9500 . ?
C302 C303 1.387(4) . ?
C303 H303 0.9500 . ?
C303 C304 1.363(5) . ?
C304 H304 0.9500 . ?
C304 C305 1.371(5) . ?
C305 H305 0.9500 . ?
C305 C306 1.386(4) . ?
C306 H306 0.9500 . ?
C307 C308 1.392(4) . ?
C307 C312 1.392(4) . ?
C308 H308 0.9500 . ?
C308 C309 1.390(4) . ?
C309 H309 0.9500 . ?
C309 C310 1.379(5) . ?
C310 H310 0.9500 . ?
C310 C311 1.368(5) . ?
C311 H311 0.9500 . ?
C311 C312 1.384(4) . ?
C312 H312 0.9500 . ?
C313 C314 1.374(4) . ?
C313 C318 1.401(3) . ?
C314 H314 0.9500 . ?
C314 C315 1.390(4) . ?
C315 H315 0.9500 . ?
C315 C316 1.387(4) . ?
C316 H316 0.9500 . ?
C316 C317 1.373(4) . ?
C317 H317 0.9500 . ?
C317 C318 1.378(4) . ?
C318 H318 0.9500 . ?
C319 C320 1.391(3) . ?
C319 C324 1.393(3) . ?
C320 H320 0.9500 . ?
C320 C321 1.381(4) . ?
C321 H321 0.9500 . ?
C321 C322 1.376(4) . ?
C322 H322 0.9500 . ?
C322 C323 1.381(4) . ?
C323 H323 0.9500 . ?
C323 C324 1.385(4) . ?
C324 H324 0.9500 . ?
C326 H326 0.9500 . ?
C326 C327 1.395(5) . ?
C326 C331 1.381(4) . ?
C327 H327 0.9500 . ?
C327 C328 1.358(5) . ?
C328 H328 0.9500 . ?
C328 C329 1.371(5) . ?
C329 H329 0.9500 . ?
C329 C330 1.390(4) . ?
C330 H330 0.9500 . ?
C330 C331 1.387(4) . ?
C332 C333 1.385(4) . ?
C332 C337 1.383(4) . ?
C333 H333 0.9500 . ?
C333 C334 1.390(4) . ?
C334 H334 0.9500 . ?
C334 C335 1.373(5) . ?
C335 H335 0.9500 . ?
C335 C336 1.363(5) . ?
C336 H336 0.9500 . ?
C336 C337 1.385(4) . ?
C337 H337 0.9500 . ?
C338 C339 1.384(4) . ?
C338 C343 1.375(4) . ?
C339 H339 0.9500 . ?
C339 C340 1.384(5) . ?
C340 H340 0.9500 . ?
C340 C341 1.374(6) . ?
C341 H341 0.9500 . ?
C341 C342 1.363(5) . ?
C342 H342 0.9500 . ?
C342 C343 1.391(4) . ?
C343 H343 0.9500 . ?
C344 C345 1.393(4) . ?
C344 C349 1.367(4) . ?
C345 H345 0.9500 . ?
C345 C346 1.369(5) . ?
C346 H346 0.9500 . ?
C346 C347 1.362(6) . ?
C347 H347 0.9500 . ?
C347 C348 1.377(6) . ?
C348 H348 0.9500 . ?
C348 C349 1.398(4) . ?
C349 H349 0.9500 . ?
C350 C351 1.405(3) . ?
C350 C355 1.395(3) . ?
C351 C352 1.392(3) . ?
C352 H352 0.9500 . ?
C352 C353 1.400(3) . ?
C353 C354 1.410(3) . ?
C354 C355 1.396(3) . ?
C355 H355 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 Cl1 1.727(4) . ?
C1 Cl2 1.742(4) . ?
O1 C11 1.383(6) . ?
O1 C13 1.436(7) . ?
C11 H11M 0.9900 . ?
C11 H11N 0.9900 . ?
C11 C12 1.566(8) . ?
C12 H12M 0.9800 . ?
C12 H12N 0.9800 . ?
C12 H12O 0.9800 . ?
C13 H13H 0.9900 . ?
C13 H13J 0.9900 . ?
C13 C14 1.519(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
B1 C11A 1.660(4) . ?
B1 C21A 1.647(4) . ?
B1 C31A 1.652(4) . ?
B1 C41A 1.647(4) . ?
C11A C12A 1.408(4) . ?
C11A C16A 1.394(4) . ?
C12A H12P 0.9500 . ?
C12A C13A 1.389(4) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.391(5) . ?
C14A H14D 0.9500 . ?
C14A C15A 1.371(4) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.394(4) . ?
C16A H16A 0.9500 . ?
C21A C22A 1.401(4) . ?
C21A C26A 1.410(4) . ?
C22A H22M 0.9500 . ?
C22A C23A 1.388(4) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.379(5) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.363(4) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.390(4) . ?
C26A H26A 0.9500 . ?
C31A C32A 1.394(4) . ?
C31A C36A 1.405(4) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.396(4) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.384(5) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.378(5) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.388(4) . ?
C36A H36A 0.9500 . ?
C41A C42A 1.408(4) . ?
C41A C46A 1.402(4) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.394(4) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.385(4) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.373(4) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.385(4) . ?
C46A H46A 0.9500 . ?
B2 C11B 1.644(4) . ?
B2 C21B 1.652(4) . ?
B2 C31B 1.639(4) . ?
B2 C41B 1.641(4) . ?
C11B C12B 1.391(4) . ?
C11B C16B 1.403(4) . ?
C12B H12Q 0.9500 . ?
C12B C13B 1.387(4) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.387(5) . ?
C14B H14E 0.9500 . ?
C14B C15B 1.368(5) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.391(4) . ?
C16B H16B 0.9500 . ?
C21B C22B 1.400(4) . ?
C21B C26B 1.391(4) . ?
C22B H22N 0.9500 . ?
C22B C23B 1.398(4) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.378(5) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.378(5) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.391(4) . ?
C26B H26B 0.9500 . ?
C31B C32B 1.412(4) . ?
C31B C36B 1.394(4) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.384(4) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.376(5) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.381(5) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.392(4) . ?
C36B H36B 0.9500 . ?
C41B C42B 1.404(4) . ?
C41B C46B 1.401(4) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.373(5) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.381(5) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.366(5) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.387(4) . ?
C46B H46B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C101 Ag1 P1 140.15(6) . . yes
C101 Ag1 P2 139.15(6) . . yes
C201 Ag2 P3 137.20(6) . . yes
C201 Ag2 P4 143.71(6) . . yes
P1 Ag1 P2 80.39(2) . . yes
P3 Ag2 P4 79.08(2) . . yes
C101 N11 C102 111.7(2) . . ?
C101 N11 C104 123.4(2) . . ?
C102 N11 C104 124.9(2) . . ?
C101 N12 C103 111.1(2) . . ?
C101 N12 C116 125.9(2) . . ?
C103 N12 C116 122.42(19) . . ?
N11 C101 Ag1 124.71(17) . . ?
N11 C101 N12 103.8(2) . . ?
N12 C101 Ag1 131.18(17) . . ?
N11 C102 H102 126.7 . . ?
C103 C102 N11 106.6(2) . . ?
C103 C102 H102 126.7 . . ?
N12 C103 H103 126.6 . . ?
C102 C103 N12 106.9(2) . . ?
C102 C103 H103 126.6 . . ?
C105 C104 N11 118.5(2) . . ?
C109 C104 N11 117.9(2) . . ?
C109 C104 C105 123.6(2) . . ?
C104 C105 C110 122.5(2) . . ?
C106 C105 C104 116.5(3) . . ?
C106 C105 C110 121.1(2) . . ?
C105 C106 H106 119.4 . . ?
C107 C106 C105 121.1(3) . . ?
C107 C106 H106 119.4 . . ?
C106 C107 H107 119.4 . . ?
C108 C107 C106 121.1(3) . . ?
C108 C107 H107 119.4 . . ?
C107 C108 H108 119.8 . . ?
C107 C108 C109 120.5(3) . . ?
C109 C108 H108 119.8 . . ?
C104 C109 C108 117.2(3) . . ?
C104 C109 C113 123.3(2) . . ?
C108 C109 C113 119.5(3) . . ?
C105 C110 H110 107.4 . . ?
C105 C110 C112 112.5(2) . . ?
C111 C110 C105 111.1(2) . . ?
C111 C110 H110 107.4 . . ?
C111 C110 C112 110.9(3) . . ?
C112 C110 H110 107.4 . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C109 C113 H113 107.9 . . ?
C109 C113 C115 110.8(3) . . ?
C114 C113 C109 111.1(3) . . ?
C114 C113 H113 107.9 . . ?
C114 C113 C115 111.0(3) . . ?
C115 C113 H113 107.9 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C115 H11J 109.5 . . ?
C113 C115 H11K 109.5 . . ?
C113 C115 H11L 109.5 . . ?
H11J C115 H11K 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C117 C116 N12 117.6(2) . . ?
C117 C116 C121 123.3(2) . . ?
C121 C116 N12 119.0(2) . . ?
C116 C117 C118 117.5(3) . . ?
C116 C117 C122 122.7(2) . . ?
C118 C117 C122 119.7(3) . . ?
C117 C118 H118 119.7 . . ?
C119 C118 C117 120.7(3) . . ?
C119 C118 H118 119.7 . . ?
C118 C119 H119 119.8 . . ?
C118 C119 C120 120.5(3) . . ?
C120 C119 H119 119.8 . . ?
C119 C120 H120 119.1 . . ?
C119 C120 C121 121.8(3) . . ?
C121 C120 H120 119.1 . . ?
C116 C121 C125 122.7(2) . . ?
C120 C121 C116 116.1(3) . . ?
C120 C121 C125 121.2(2) . . ?
C117 C122 H122 107.8 . . ?
C117 C122 C123 111.1(3) . . ?
C117 C122 C124 110.3(3) . . ?
C123 C122 H122 107.8 . . ?
C124 C122 H122 107.8 . . ?
C124 C122 C123 111.8(3) . . ?
C122 C123 H12A 109.5 . . ?
C122 C123 H12B 109.5 . . ?
C122 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C122 C124 H12D 109.5 . . ?
C122 C124 H12E 109.5 . . ?
C122 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C121 C125 H125 107.7 . . ?
C121 C125 C126 112.6(2) . . ?
C121 C125 C127 111.5(3) . . ?
C126 C125 H125 107.7 . . ?
C127 C125 H125 107.7 . . ?
C127 C125 C126 109.4(3) . . ?
C125 C126 H12G 109.5 . . ?
C125 C126 H12H 109.5 . . ?
C125 C126 H12I 109.5 . . ?
H12G C126 H12H 109.5 . . ?
H12G C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
C125 C127 H12J 109.5 . . ?
C125 C127 H12K 109.5 . . ?
C125 C127 H12L 109.5 . . ?
H12J C127 H12K 109.5 . . ?
H12J C127 H12L 109.5 . . ?
H12K C127 H12L 109.5 . . ?
C201 N21 C202 111.2(2) . . ?
C201 N21 C204 123.9(2) . . ?
C202 N21 C204 124.9(2) . . ?
C201 N22 C203 112.0(2) . . ?
C201 N22 C216 124.5(2) . . ?
C203 N22 C216 123.5(2) . . ?
N21 C201 Ag2 129.12(19) . . ?
N22 C201 Ag2 126.90(17) . . ?
N22 C201 N21 103.8(2) . . ?
N21 C202 H202 126.6 . . ?
C203 C202 N21 106.8(2) . . ?
C203 C202 H202 126.6 . . ?
N22 C203 H203 127.0 . . ?
C202 C203 N22 106.1(2) . . ?
C202 C203 H203 127.0 . . ?
C205 C204 N21 118.5(3) . . ?
C205 C204 C209 124.4(3) . . ?
C209 C204 N21 117.1(3) . . ?
C204 C205 C206 117.2(4) . . ?
C204 C205 C210 121.7(3) . . ?
C206 C205 C210 121.0(4) . . ?
C205 C206 H206 120.1 . . ?
C207 C206 C205 119.8(5) . . ?
C207 C206 H206 120.1 . . ?
C206 C207 H207 119.0 . . ?
C206 C207 C208 121.9(4) . . ?
C208 C207 H207 119.0 . . ?
C207 C208 H208 119.3 . . ?
C207 C208 C209 121.3(5) . . ?
C209 C208 H208 119.3 . . ?
C204 C209 C213 122.6(3) . . ?
C208 C209 C204 115.2(4) . . ?
C208 C209 C213 122.2(4) . . ?
C205 C210 H210 106.9 . . ?
C205 C210 C212 111.5(3) . . ?
C211 C210 C205 114.5(4) . . ?
C211 C210 H210 106.9 . . ?
C211 C210 C212 109.8(3) . . ?
C212 C210 H210 106.9 . . ?
C210 C211 H21A 109.5 . . ?
C210 C211 H21B 109.5 . . ?
C210 C211 H21C 109.5 . . ?
H21A C211 H21B 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C210 C212 H21D 109.5 . . ?
C210 C212 H21E 109.5 . . ?
C210 C212 H21F 109.5 . . ?
H21D C212 H21E 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
C209 C213 H213 107.4 . . ?
C209 C213 C214 111.6(4) . . ?
C209 C213 C215 112.3(4) . . ?
C214 C213 H213 107.4 . . ?
C214 C213 C215 110.4(3) . . ?
C215 C213 H213 107.4 . . ?
C213 C214 H21G 109.5 . . ?
C213 C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21G C214 H21H 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C213 C215 H21J 109.5 . . ?
C213 C215 H21K 109.5 . . ?
C213 C215 H21L 109.5 . . ?
H21J C215 H21K 109.5 . . ?
H21J C215 H21L 109.5 . . ?
H21K C215 H21L 109.5 . . ?
C217 C216 N22 117.5(2) . . ?
C221 C216 N22 118.2(2) . . ?
C221 C216 C217 124.4(3) . . ?
C216 C217 C222 121.7(3) . . ?
C218 C217 C216 115.9(3) . . ?
C218 C217 C222 122.4(3) . . ?
C217 C218 H218 119.4 . . ?
C219 C218 C217 121.2(3) . . ?
C219 C218 H218 119.4 . . ?
C218 C219 H219 119.5 . . ?
C218 C219 C220 121.0(3) . . ?
C220 C219 H219 119.5 . . ?
C219 C220 H220 119.7 . . ?
C219 C220 C221 120.6(3) . . ?
C221 C220 H220 119.7 . . ?
C216 C221 C220 116.9(3) . . ?
C216 C221 C225 121.8(2) . . ?
C220 C221 C225 121.2(3) . . ?
C217 C222 H222 107.2 . . ?
C217 C222 C223 110.6(3) . . ?
C217 C222 C224 113.6(3) . . ?
C223 C222 H222 107.2 . . ?
C223 C222 C224 110.5(3) . . ?
C224 C222 H222 107.2 . . ?
C222 C223 H22A 109.5 . . ?
C222 C223 H22B 109.5 . . ?
C222 C223 H22C 109.5 . . ?
H22A C223 H22B 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
C222 C224 H22D 109.5 . . ?
C222 C224 H22E 109.5 . . ?
C222 C224 H22F 109.5 . . ?
H22D C224 H22E 109.5 . . ?
H22D C224 H22F 109.5 . . ?
H22E C224 H22F 109.5 . . ?
C221 C225 H225 107.3 . . ?
C221 C225 C226 110.3(3) . . ?
C221 C225 C227 113.0(3) . . ?
C226 C225 H225 107.3 . . ?
C227 C225 H225 107.3 . . ?
C227 C225 C226 111.3(3) . . ?
C225 C226 H22G 109.5 . . ?
C225 C226 H22H 109.5 . . ?
C225 C226 H22I 109.5 . . ?
H22G C226 H22H 109.5 . . ?
H22G C226 H22I 109.5 . . ?
H22H C226 H22I 109.5 . . ?
C225 C227 H22J 109.5 . . ?
C225 C227 H22K 109.5 . . ?
C225 C227 H22L 109.5 . . ?
H22J C227 H22K 109.5 . . ?
H22J C227 H22L 109.5 . . ?
H22K C227 H22L 109.5 . . ?
C301 P1 Ag1 110.29(8) . . ?
C301 P1 C350 101.76(11) . . ?
C307 P1 Ag1 126.25(9) . . ?
C307 P1 C301 106.31(12) . . ?
C307 P1 C350 104.23(11) . . ?
C350 P1 Ag1 105.22(7) . . ?
C313 P2 Ag1 102.44(8) . . ?
C313 P2 C351 103.62(10) . . ?
C319 P2 Ag1 131.68(8) . . ?
C319 P2 C313 105.95(11) . . ?
C319 P2 C351 103.81(10) . . ?
C351 P2 Ag1 106.44(7) . . ?
C331 P3 Ag2 104.32(8) . . ?
C332 P3 Ag2 132.23(8) . . ?
C332 P3 C331 106.52(11) . . ?
C332 P3 C353 104.17(10) . . ?
C353 P3 Ag2 104.05(7) . . ?
C353 P3 C331 101.92(11) . . ?
C338 P4 Ag2 114.12(9) . . ?
C338 P4 C354 104.27(11) . . ?
C344 P4 Ag2 123.92(9) . . ?
C344 P4 C338 104.28(13) . . ?
C344 P4 C354 103.19(11) . . ?
C354 P4 Ag2 104.95(7) . . ?
C302 C301 P1 118.4(2) . . ?
C306 C301 P1 123.2(2) . . ?
C306 C301 C302 118.3(3) . . ?
C301 C302 H302 119.7 . . ?
C303 C302 C301 120.6(3) . . ?
C303 C302 H302 119.7 . . ?
C302 C303 H303 119.7 . . ?
C304 C303 C302 120.5(3) . . ?
C304 C303 H303 119.7 . . ?
C303 C304 H304 120.3 . . ?
C303 C304 C305 119.4(3) . . ?
C305 C304 H304 120.3 . . ?
C304 C305 H305 119.6 . . ?
C304 C305 C306 120.8(3) . . ?
C306 C305 H305 119.6 . . ?
C301 C306 C305 120.3(3) . . ?
C301 C306 H306 119.8 . . ?
C305 C306 H306 119.8 . . ?
C308 C307 P1 122.0(2) . . ?
C308 C307 C312 119.4(2) . . ?
C312 C307 P1 118.38(19) . . ?
C307 C308 H308 120.2 . . ?
C309 C308 C307 119.7(3) . . ?
C309 C308 H308 120.2 . . ?
C308 C309 H309 120.0 . . ?
C310 C309 C308 120.1(3) . . ?
C310 C309 H309 120.0 . . ?
C309 C310 H310 119.8 . . ?
C311 C310 C309 120.5(3) . . ?
C311 C310 H310 119.8 . . ?
C310 C311 H311 119.9 . . ?
C310 C311 C312 120.2(3) . . ?
C312 C311 H311 119.9 . . ?
C307 C312 H312 119.9 . . ?
C311 C312 C307 120.2(3) . . ?
C311 C312 H312 119.9 . . ?
C314 C313 P2 123.72(18) . . ?
C314 C313 C318 119.1(2) . . ?
C318 C313 P2 117.02(19) . . ?
C313 C314 H314 119.7 . . ?
C313 C314 C315 120.7(2) . . ?
C315 C314 H314 119.7 . . ?
C314 C315 H315 120.1 . . ?
C316 C315 C314 119.8(3) . . ?
C316 C315 H315 120.1 . . ?
C315 C316 H316 120.2 . . ?
C317 C316 C315 119.7(3) . . ?
C317 C316 H316 120.2 . . ?
C316 C317 H317 119.6 . . ?
C316 C317 C318 120.8(3) . . ?
C318 C317 H317 119.6 . . ?
C313 C318 H318 120.0 . . ?
C317 C318 C313 120.0(3) . . ?
C317 C318 H318 120.0 . . ?
C320 C319 P2 117.77(17) . . ?
C320 C319 C324 119.3(2) . . ?
C324 C319 P2 122.86(19) . . ?
C319 C320 H320 119.8 . . ?
C321 C320 C319 120.5(2) . . ?
C321 C320 H320 119.8 . . ?
C320 C321 H321 119.9 . . ?
C322 C321 C320 120.3(2) . . ?
C322 C321 H321 119.9 . . ?
C321 C322 H322 120.2 . . ?
C321 C322 C323 119.6(2) . . ?
C323 C322 H322 120.2 . . ?
C322 C323 H323 119.5 . . ?
C322 C323 C324 121.0(2) . . ?
C324 C323 H323 119.5 . . ?
C319 C324 H324 120.3 . . ?
C323 C324 C319 119.4(2) . . ?
C323 C324 H324 120.3 . . ?
C327 C326 H326 120.0 . . ?
C331 C326 H326 120.0 . . ?
C331 C326 C327 120.0(3) . . ?
C326 C327 H327 119.7 . . ?
C328 C327 C326 120.7(3) . . ?
C328 C327 H327 119.7 . . ?
C327 C328 H328 120.0 . . ?
C327 C328 C329 120.0(3) . . ?
C329 C328 H328 120.0 . . ?
C328 C329 H329 119.9 . . ?
C328 C329 C330 120.1(3) . . ?
C330 C329 H329 119.9 . . ?
C329 C330 H330 119.9 . . ?
C331 C330 C329 120.3(3) . . ?
C331 C330 H330 119.9 . . ?
C326 C331 P3 117.8(2) . . ?
C326 C331 C330 118.9(3) . . ?
C330 C331 P3 123.10(19) . . ?
C333 C332 P3 117.81(19) . . ?
C337 C332 P3 122.7(2) . . ?
C337 C332 C333 119.4(2) . . ?
C332 C333 H333 119.9 . . ?
C332 C333 C334 120.2(3) . . ?
C334 C333 H333 119.9 . . ?
C333 C334 H334 120.2 . . ?
C335 C334 C333 119.5(3) . . ?
C335 C334 H334 120.2 . . ?
C334 C335 H335 119.7 . . ?
C336 C335 C334 120.6(3) . . ?
C336 C335 H335 119.7 . . ?
C335 C336 H336 119.8 . . ?
C335 C336 C337 120.4(3) . . ?
C337 C336 H336 119.8 . . ?
C332 C337 C336 119.9(3) . . ?
C332 C337 H337 120.1 . . ?
C336 C337 H337 120.1 . . ?
C339 C338 P4 117.7(2) . . ?
C343 C338 P4 124.1(2) . . ?
C343 C338 C339 118.2(3) . . ?
C338 C339 H339 119.8 . . ?
C340 C339 C338 120.3(3) . . ?
C340 C339 H339 119.8 . . ?
C339 C340 H340 119.6 . . ?
C341 C340 C339 120.8(3) . . ?
C341 C340 H340 119.6 . . ?
C340 C341 H341 120.3 . . ?
C342 C341 C340 119.4(3) . . ?
C342 C341 H341 120.3 . . ?
C341 C342 H342 120.0 . . ?
C341 C342 C343 120.0(3) . . ?
C343 C342 H342 120.0 . . ?
C338 C343 C342 121.3(3) . . ?
C338 C343 H343 119.4 . . ?
C342 C343 H343 119.4 . . ?
C345 C344 P4 122.4(2) . . ?
C349 C344 P4 118.3(2) . . ?
C349 C344 C345 119.3(3) . . ?
C344 C345 H345 119.8 . . ?
C346 C345 C344 120.3(4) . . ?
C346 C345 H345 119.8 . . ?
C345 C346 H346 119.9 . . ?
C347 C346 C345 120.2(3) . . ?
C347 C346 H346 119.9 . . ?
C346 C347 H347 119.6 . . ?
C346 C347 C348 120.7(3) . . ?
C348 C347 H347 119.6 . . ?
C347 C348 H348 120.4 . . ?
C347 C348 C349 119.2(4) . . ?
C349 C348 H348 120.4 . . ?
C344 C349 C348 120.2(3) . . ?
C344 C349 H349 119.9 . . ?
C348 C349 H349 119.9 . . ?
C351 C350 P1 119.07(16) . . ?
C355 C350 P1 121.95(17) . . ?
C355 C350 C351 118.9(2) . . ?
C350 C351 P2 119.97(16) . . ?
C352 C351 P2 120.47(16) . . ?
C352 C351 C350 119.54(19) . . ?
C351 C352 H352 119.3 . . ?
C351 C352 C353 121.4(2) . . ?
C353 C352 H352 119.3 . . ?
C352 C353 P3 121.89(16) . . ?
C352 C353 C354 119.22(19) . . ?
C354 C353 P3 118.89(16) . . ?
C353 C354 P4 119.73(16) . . ?
C355 C354 P4 121.48(16) . . ?
C355 C354 C353 118.8(2) . . ?
C350 C355 C354 122.0(2) . . ?
C350 C355 H355 119.0 . . ?
C354 C355 H355 119.0 . . ?
H1A C1 H1B 108.1 . . ?
Cl1 C1 H1A 109.6 . . ?
Cl1 C1 H1B 109.6 . . ?
Cl1 C1 Cl2 110.5(2) . . ?
Cl2 C1 H1A 109.6 . . ?
Cl2 C1 H1B 109.6 . . ?
C11 O1 C13 115.3(5) . . ?
O1 C11 H11M 109.0 . . ?
O1 C11 H11N 109.0 . . ?
O1 C11 C12 112.9(4) . . ?
H11M C11 H11N 107.8 . . ?
C12 C11 H11M 109.0 . . ?
C12 C11 H11N 109.0 . . ?
C11 C12 H12M 109.5 . . ?
C11 C12 H12N 109.5 . . ?
C11 C12 H12O 109.5 . . ?
H12M C12 H12N 109.5 . . ?
H12M C12 H12O 109.5 . . ?
H12N C12 H12O 109.5 . . ?
O1 C13 H13H 109.3 . . ?
O1 C13 H13J 109.3 . . ?
O1 C13 C14 111.4(5) . . ?
H13H C13 H13J 108.0 . . ?
C14 C13 H13H 109.3 . . ?
C14 C13 H13J 109.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C21A B1 C11A 110.2(2) . . ?
C21A B1 C31A 110.19(19) . . ?
C21A B1 C41A 106.2(2) . . ?
C31A B1 C11A 108.3(2) . . ?
C41A B1 C11A 110.44(19) . . ?
C41A B1 C31A 111.5(2) . . ?
C12A C11A B1 121.9(2) . . ?
C16A C11A B1 123.4(2) . . ?
C16A C11A C12A 114.7(2) . . ?
C11A C12A H12P 118.5 . . ?
C13A C12A C11A 123.1(3) . . ?
C13A C12A H12P 118.5 . . ?
C12A C13A H13A 120.1 . . ?
C12A C13A C14A 119.8(3) . . ?
C14A C13A H13A 120.1 . . ?
C13A C14A H14D 120.5 . . ?
C15A C14A C13A 119.0(3) . . ?
C15A C14A H14D 120.5 . . ?
C14A C15A H15A 119.9 . . ?
C14A C15A C16A 120.3(3) . . ?
C16A C15A H15A 119.9 . . ?
C11A C16A C15A 123.2(3) . . ?
C11A C16A H16A 118.4 . . ?
C15A C16A H16A 118.4 . . ?
C22A C21A B1 122.9(2) . . ?
C22A C21A C26A 114.9(2) . . ?
C26A C21A B1 122.2(2) . . ?
C21A C22A H22M 118.8 . . ?
C23A C22A C21A 122.3(3) . . ?
C23A C22A H22M 118.8 . . ?
C22A C23A H23A 119.7 . . ?
C24A C23A C22A 120.6(3) . . ?
C24A C23A H23A 119.7 . . ?
C23A C24A H24A 120.4 . . ?
C25A C24A C23A 119.2(3) . . ?
C25A C24A H24A 120.4 . . ?
C24A C25A H25A 119.8 . . ?
C24A C25A C26A 120.4(3) . . ?
C26A C25A H25A 119.8 . . ?
C21A C26A H26A 118.7 . . ?
C25A C26A C21A 122.6(3) . . ?
C25A C26A H26A 118.7 . . ?
C32A C31A B1 123.2(2) . . ?
C32A C31A C36A 115.4(2) . . ?
C36A C31A B1 121.3(2) . . ?
C31A C32A H32A 118.7 . . ?
C31A C32A C33A 122.5(3) . . ?
C33A C32A H32A 118.7 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A C32A 120.0(3) . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A H34A 120.4 . . ?
C35A C34A C33A 119.2(3) . . ?
C35A C34A H34A 120.4 . . ?
C34A C35A H35A 120.0 . . ?
C34A C35A C36A 120.0(3) . . ?
C36A C35A H35A 120.0 . . ?
C31A C36A H36A 118.6 . . ?
C35A C36A C31A 122.7(3) . . ?
C35A C36A H36A 118.6 . . ?
C42A C41A B1 122.4(2) . . ?
C46A C41A B1 122.1(2) . . ?
C46A C41A C42A 114.8(2) . . ?
C41A C42A H42A 118.7 . . ?
C43A C42A C41A 122.6(3) . . ?
C43A C42A H42A 118.7 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A C42A 120.0(3) . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A H44A 120.4 . . ?
C45A C44A C43A 119.2(3) . . ?
C45A C44A H44A 120.4 . . ?
C44A C45A H45A 119.8 . . ?
C44A C45A C46A 120.4(3) . . ?
C46A C45A H45A 119.8 . . ?
C41A C46A H46A 118.5 . . ?
C45A C46A C41A 123.0(3) . . ?
C45A C46A H46A 118.5 . . ?
C11B B2 C21B 104.0(2) . . ?
C31B B2 C11B 111.9(2) . . ?
C31B B2 C21B 113.0(2) . . ?
C31B B2 C41B 103.7(2) . . ?
C41B B2 C11B 112.0(2) . . ?
C41B B2 C21B 112.6(2) . . ?
C12B C11B B2 124.0(3) . . ?
C12B C11B C16B 115.5(3) . . ?
C16B C11B B2 120.2(2) . . ?
C11B C12B H12Q 118.6 . . ?
C13B C12B C11B 122.8(3) . . ?
C13B C12B H12Q 118.6 . . ?
C12B C13B H13B 120.0 . . ?
C12B C13B C14B 119.9(3) . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B H14E 120.5 . . ?
C15B C14B C13B 119.0(3) . . ?
C15B C14B H14E 120.5 . . ?
C14B C15B H15B 119.7 . . ?
C14B C15B C16B 120.6(3) . . ?
C16B C15B H15B 119.7 . . ?
C11B C16B H16B 119.0 . . ?
C15B C16B C11B 122.1(3) . . ?
C15B C16B H16B 119.0 . . ?
C22B C21B B2 121.8(2) . . ?
C26B C21B B2 122.6(3) . . ?
C26B C21B C22B 115.3(3) . . ?
C21B C22B H22N 118.6 . . ?
C23B C22B C21B 122.7(3) . . ?
C23B C22B H22N 118.6 . . ?
C22B C23B H23B 120.1 . . ?
C24B C23B C22B 119.8(3) . . ?
C24B C23B H23B 120.1 . . ?
C23B C24B H24B 120.5 . . ?
C23B C24B C25B 119.1(3) . . ?
C25B C24B H24B 120.5 . . ?
C24B C25B H25B 119.8 . . ?
C24B C25B C26B 120.3(3) . . ?
C26B C25B H25B 119.8 . . ?
C21B C26B C25B 122.7(3) . . ?
C21B C26B H26B 118.6 . . ?
C25B C26B H26B 118.6 . . ?
C32B C31B B2 120.3(3) . . ?
C36B C31B B2 124.4(2) . . ?
C36B C31B C32B 115.1(3) . . ?
C31B C32B H32B 118.9 . . ?
C33B C32B C31B 122.1(3) . . ?
C33B C32B H32B 118.9 . . ?
C32B C33B H33B 119.5 . . ?
C34B C33B C32B 120.9(3) . . ?
C34B C33B H33B 119.5 . . ?
C33B C34B H34B 120.5 . . ?
C33B C34B C35B 118.9(3) . . ?
C35B C34B H34B 120.5 . . ?
C34B C35B H35B 120.0 . . ?
C34B C35B C36B 119.9(3) . . ?
C36B C35B H35B 120.0 . . ?
C31B C36B H36B 118.5 . . ?
C35B C36B C31B 123.1(3) . . ?
C35B C36B H36B 118.5 . . ?
C42B C41B B2 124.8(3) . . ?
C46B C41B B2 120.9(2) . . ?
C46B C41B C42B 114.1(3) . . ?
C41B C42B H42B 118.6 . . ?
C43B C42B C41B 122.8(3) . . ?
C43B C42B H42B 118.6 . . ?
C42B C43B H43B 119.5 . . ?
C42B C43B C44B 121.0(3) . . ?
C44B C43B H43B 119.5 . . ?
C43B C44B H44B 120.8 . . ?
C45B C44B C43B 118.3(3) . . ?
C45B C44B H44B 120.8 . . ?
C44B C45B H45B 119.8 . . ?
C44B C45B C46B 120.4(3) . . ?
C46B C45B H45B 119.8 . . ?
C41B C46B H46B 118.4 . . ?
C45B C46B C41B 123.2(3) . . ?
C45B C46B H46B 118.4 . . ?

_refine_diff_density_max         1.393
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.065



